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alex_mp_20

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445 values
alex<agm003484078>
Sr(Li3Pd)2
data_[Sr1Li6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3171] _cell_length_b [4.3171] _cell_length_c [9.5324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr(Li3Pd)2] _chemical_formula_sum '[Sr1 Li6 Pd2]' _cell_volume [177.6576] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Li Li1 4 0.0000 0.5000 0.2893 1.0 Li Li2 1 0.0000 0.0000 0.5000 1.0 Li Li3 1 0.5000 0.5000 0.5000 1.0 Pd Pd4 2 0.5000 0.5000 0.1413 1.0 ]
441
alex<agm004583056>
La6Os(RhBr)2
data_[La12Os2Rh4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2815] _cell_length_b [12.6625] _cell_length_c [8.1053] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4811] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6Os(RhBr)2] _chemical_formula_sum '[La12 Os2 Rh4 Br4]' _cell_volume [712.8059] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2303 0.1644 0.6983 1.0 La La1 4 0.2391 0.5000 0.6981 1.0 Os Os2 2 0.0000 0.0000 0.5000 1.0 Rh Rh3 4 0.0000 0.3309 0.5000 1.0 Br Br4 4 0.0000 0.1656 0.0000 1.0 ]
474
alex<agm003735500>
LiCuPd4
data_[Li1Cu1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8028] _cell_length_b [2.8028] _cell_length_c [10.9395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiCuPd4] _chemical_formula_sum '[Li1 Cu1 Pd4]' _cell_volume [85.9363] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1.0 Cu Cu1 1 0.0000 0.0000 0.0000 1.0 Pd Pd2 2 0.0000 0.0000 0.3448 1.0 Pd Pd3 2 0.5000 0.5000 0.1605 1.0 ]
405
mp-31491
Sm(GePd)2
data_[Sm2Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3238] _cell_length_b [4.3238] _cell_length_c [10.1915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm(GePd)2] _chemical_formula_sum '[Sm2 Ge4 Pd4]' _cell_volume [190.5324] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1.0 Ge Ge1 4 0.0000 0.0000 0.3785 1.0 Pd Pd2 4 0.0000 0.5000 0.2500 1.0 ]
375
alex<agm004671602>
Cs3RbGe2Br9
data_[Cs3Rb1Ge2Br9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.9921] _cell_length_b [7.9921] _cell_length_c [11.0267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cs3RbGe2Br9] _chemical_formula_sum '[Cs3 Rb1 Ge2 Br9]' _cell_volume [609.9638] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.2671 1.0 Cs Cs1 1 0.0000 0.0000 0.0000 1.0 Rb Rb2 1 0.0000 0.0000 0.5000 1.0 Ge Ge3 2 0.3333 0.6667 0.8449 1.0 Br Br4 6 0.1761 0.3522 0.7124 1.0 Br Br5 3 0.0000 0.5000 0.0000 1.0 ]
505
alex<agm005194824>
NaMgGaHg
data_[Na1Mg1Ga1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4791] _cell_length_b [3.4791] _cell_length_c [7.4371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaMgGaHg] _chemical_formula_sum '[Na1 Mg1 Ga1 Hg1]' _cell_volume [90.0189] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.8282 1.0 Mg Mg1 1 0.5000 0.5000 0.3098 1.0 Ga Ga2 1 0.0000 0.0000 0.0977 1.0 Hg Hg3 1 0.0000 0.0000 0.5490 1.0 ]
432
alex<agm002337187>
RbErFeSe3
data_[Rb4Er4Fe4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1316] _cell_length_b [15.5893] _cell_length_c [10.7849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbErFeSe3] _chemical_formula_sum '[Rb4 Er4 Fe4 Se12]' _cell_volume [694.6460] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2553 0.2500 1.0 Er Er1 4 0.0000 0.0000 0.0000 1.0 Fe Fe2 4 0.0000 0.4688 0.7500 1.0 Se Se3 8 0.0000 0.3811 0.5638 1.0 Se Se4 4 0.0000 0.0605 0.7500 1.0 ]
471
alex<agm004623357>
Pr2Ti(TlS2)3
data_[Pr4Ti2Tl6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9887] _cell_length_b [12.0824] _cell_length_c [7.8661] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4578] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Ti(TlS2)3] _chemical_formula_sum '[Pr4 Ti2 Tl6 S12]' _cell_volume [633.6238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.3346 0.0000 1.0 Ti Ti1 2 0.0000 0.0000 0.0000 1.0 Tl Tl2 4 0.0000 0.1715 0.5000 1.0 Tl Tl3 2 0.0000 0.5000 0.5000 1.0 S S4 8 0.2141 0.1500 0.1940 1.0 S S5 4 0.2343 0.0000 0.7937 1.0 ]
508
alex<agm002226750>
SmNiAs
data_[Sm2Ni2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1058] _cell_length_b [4.1058] _cell_length_c [7.8834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SmNiAs] _chemical_formula_sum '[Sm2 Ni2 As2]' _cell_volume [115.0899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1.0 Ni Ni1 2 0.3333 0.6667 0.7500 1.0 As As2 2 0.3333 0.6667 0.2500 1.0 ]
372
mp-1178366
Dy2SbO2
data_[Dy4Sb2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8540] _cell_length_b [3.8540] _cell_length_c [13.3564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy2SbO2] _chemical_formula_sum '[Dy4 Sb2 O4]' _cell_volume [198.3899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.3340 1.0 Sb Sb1 2 0.0000 0.0000 0.0000 1.0 O O2 4 0.0000 0.5000 0.2500 1.0 ]
374
alex<agm003522911>
Ru2PbO8
data_[Ru4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8760] _cell_length_b [8.3058] _cell_length_c [5.6243] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ru2PbO8] _chemical_formula_sum '[Ru4 Pb2 O16]' _cell_volume [461.2450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 4 0.2376 0.0000 0.5955 1.0 Pb Pb1 2 0.0000 0.0000 0.0000 1.0 O O2 8 0.1443 0.1554 0.7415 1.0 O O3 4 0.0986 0.5000 0.3023 1.0 O O4 4 0.1972 0.0000 0.2910 1.0 ]
440
alex<agm002167375>
Ho3Ni2Sn7
data_[Ho6Ni4Sn14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.5866] _cell_length_b [27.3351] _cell_length_c [4.5061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho3Ni2Sn7] _chemical_formula_sum '[Ho6 Ni4 Sn14]' _cell_volume [564.9498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.1847 0.0000 1.0 Ho Ho1 2 0.0000 0.5000 0.5000 1.0 Ni Ni2 4 0.0000 0.3704 0.5000 1.0 Sn Sn3 4 0.0000 0.0900 0.5000 1.0 Sn Sn4 4 0.0000 0.2803 0.5000 1.0 Sn Sn5 4 0.0000 0.4116 0.0000 1.0 Sn Sn6 2 0.0000 0.0000 0.0000 1.0 ]
508
alex<agm002368958>
Rb2AsPd
data_[Rb8As4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.0227] _cell_length_b [10.6798] _cell_length_c [7.4443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Rb2AsPd] _chemical_formula_sum '[Rb8 As4 Pd4]' _cell_volume [558.3279] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1677 0.3201 1.0 Rb Rb1 4 0.5000 0.1763 0.6513 1.0 As As2 2 0.0000 0.0000 0.8234 1.0 As As3 2 0.5000 0.0000 0.2514 1.0 Pd Pd4 4 0.2924 0.0000 0.9912 1.0 ]
438
alex<agm005012181>
TbNd2CdN
data_[Tb1Nd2Cd1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0602] _cell_length_b [5.0602] _cell_length_c [4.8379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbNd2CdN] _chemical_formula_sum '[Tb1 Nd2 Cd1 N1]' _cell_volume [123.8796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.5000 1.0 Nd Nd1 2 0.0000 0.5000 0.0000 1.0 Cd Cd2 1 0.5000 0.5000 0.5000 1.0 N N3 1 0.0000 0.0000 0.0000 1.0 ]
435
alex<agm004780016>
LiEr2TlTe4
data_[Li4Er8Tl4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4206] _cell_length_b [14.7659] _cell_length_c [15.6451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiEr2TlTe4] _chemical_formula_sum '[Li4 Er8 Tl4 Te16]' _cell_volume [1021.2342] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1655 0.2500 1.0 Er Er1 8 0.0000 0.3667 0.5648 1.0 Tl Tl2 4 0.0000 0.1133 0.7500 1.0 Te Te3 8 0.0000 0.2687 0.1081 1.0 Te Te4 4 0.0000 0.0000 0.0000 1.0 Te Te5 4 0.0000 0.4384 0.7500 1.0 ]
506
alex<agm004729357>
K4Sm3ZrS8
data_[K12Sm9Zr3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0951] _cell_length_b [8.0951] _cell_length_c [22.1834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4Sm3ZrS8] _chemical_formula_sum '[K12 Sm9 Zr3 S24]' _cell_volume [1258.9329] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1.0 K K1 3 -0.0000 -0.0000 0.5000 1.0 Sm Sm2 9 0.0000 0.5000 0.0000 1.0 Zr Zr3 3 0.0000 0.0000 0.0000 1.0 S S4 18 0.0175 0.5088 0.7341 1.0 S S5 6 0.0000 0.0000 0.2633 1.0 ]
513
alex<agm004643683>
LaNd3(ErS3)2
data_[La2Nd6Er4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9712] _cell_length_b [12.0339] _cell_length_c [6.9645] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6556] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaNd3(ErS3)2] _chemical_formula_sum '[La2 Nd6 Er4 S12]' _cell_volume [550.2101] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1.0 Nd Nd1 4 0.0000 0.1614 0.5000 1.0 Nd Nd2 2 0.0000 0.5000 0.5000 1.0 Er Er3 4 0.0000 0.3332 0.0000 1.0 S S4 8 0.2469 0.3264 0.7600 1.0 S S5 4 0.2310 0.5000 0.2345 1.0 ]
508
alex<agm002135332>
Sc2AlRh
data_[Sc8Al4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6221] _cell_length_b [6.6221] _cell_length_c [6.6221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2AlRh] _chemical_formula_sum '[Sc8 Al4 Rh4]' _cell_volume [290.3924] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1.0 Al Al1 4 0.0000 0.0000 0.5000 1.0 Rh Rh2 4 0.0000 0.0000 0.0000 1.0 ]
372
alex<agm003716235>
CaZnGa3
data_[Ca2Zn2Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.2303] _cell_length_b [4.2303] _cell_length_c [11.1417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaZnGa3] _chemical_formula_sum '[Ca2 Zn2 Ga6]' _cell_volume [199.3802] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.3035 1.0 Zn Zn1 2 0.0000 0.0000 0.6919 1.0 Ga Ga2 4 0.0000 0.5000 0.0555 1.0 Ga Ga3 2 0.0000 0.0000 0.9125 1.0 ]
406
mp-34857
KNO2
data_[K2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.3797] _cell_length_b [5.7341] _cell_length_c [4.2749] _cell_angle_alpha [90.0000] _cell_angle_beta [120.5517] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KNO2] _chemical_formula_sum '[K2 N2 O4]' _cell_volume [155.7830] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.4834 0.5000 0.9777 1.0 N N1 2 0.0100 0.5000 0.5392 1.0 O O2 4 0.4063 0.1877 0.4076 1.0 ]
371
alex<agm001225250>
Sm2ErLu
data_[Sm2Er1Lu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0681] _cell_length_b [5.0681] _cell_length_c [4.9397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2ErLu] _chemical_formula_sum '[Sm2 Er1 Lu1]' _cell_volume [126.8790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.0000 1.0 Er Er1 1 0.5000 0.5000 0.5000 1.0 Lu Lu2 1 0.0000 0.0000 0.5000 1.0 ]
372
alex<agm003174418>
ZnCdHg2
data_[Zn2Cd2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8816] _cell_length_b [5.7654] _cell_length_c [8.6603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZnCdHg2] _chemical_formula_sum '[Zn2 Cd2 Hg4]' _cell_volume [193.8076] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1.0 Cd Cd1 2 0.0000 0.5000 0.5000 1.0 Hg Hg2 4 0.0000 0.0000 0.2317 1.0 ]
371
alex<agm004912365>
RbNd(SnCl4)2
data_[Rb1Nd1Sn2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5483] _cell_length_b [6.9805] _cell_length_c [9.2694] _cell_angle_alpha [86.3085] _cell_angle_beta [87.7051] _cell_angle_gamma [87.7746] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbNd(SnCl4)2] _chemical_formula_sum '[Rb1 Nd1 Sn2 Cl8]' _cell_volume [422.2107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1.0 Nd Nd1 1 0.0000 0.0000 0.0000 1.0 Sn Sn2 2 0.4910 0.4844 0.7489 1.0 Cl Cl3 2 0.2193 0.8162 0.7880 1.0 Cl Cl4 2 0.2462 0.3184 0.9599 1.0 Cl Cl5 2 0.2563 0.8590 0.2143 1.0 Cl Cl6 2 0.2794 0.3699 0.5483 1.0 ]
535
alex<agm003404917>
La2ScSn2
data_[La8Sc4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1238] _cell_length_b [18.2567] _cell_length_c [6.5926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La2ScSn2] _chemical_formula_sum '[La8 Sc4 Sn8]' _cell_volume [616.6917] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1.0 La La1 4 0.0000 0.1992 0.2500 1.0 Sc Sc2 4 0.0000 0.4004 0.2500 1.0 Sn Sn3 4 0.0000 0.1748 0.7500 1.0 Sn Sn4 4 0.0000 0.4230 0.7500 1.0 ]
439
alex<agm005430049>
SiAu2
data_[Si4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1106] _cell_length_b [6.6466] _cell_length_c [5.0865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SiAu2] _chemical_formula_sum '[Si4 Au8]' _cell_volume [240.3969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.1383 0.2500 1.0 Au Au1 8 0.1970 0.1871 0.7500 1.0 ]
308
alex<agm004526018>
Ba2Ag3SnPb4
data_[Ba2Ag3Sn1Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.0255] _cell_length_b [5.0255] _cell_length_c [12.2889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Ag3SnPb4] _chemical_formula_sum '[Ba2 Ag3 Sn1 Pb4]' _cell_volume [310.3585] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7483 1.0 Ag Ag1 2 0.0000 0.5000 0.1293 1.0 Ag Ag2 1 0.0000 0.0000 0.5000 1.0 Sn Sn3 1 0.5000 0.5000 0.5000 1.0 Pb Pb4 2 0.0000 0.5000 0.3607 1.0 Pb Pb5 1 0.0000 0.0000 0.0000 1.0 Pb Pb6 1 0.5000 0.5000 0.0000 1.0 ]
537
alex<agm003326346>
Cu2Ag7Pd2
data_[Cu4Ag14Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2703] _cell_length_b [7.7576] _cell_length_c [6.8299] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu2Ag7Pd2] _chemical_formula_sum '[Cu4 Ag14 Pd4]' _cell_volume [375.5385] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.3287 0.5000 1.0 Ag Ag1 8 0.2339 0.3110 0.2036 1.0 Ag Ag2 4 0.1574 0.0000 0.4203 1.0 Ag Ag3 2 0.0000 0.0000 0.0000 1.0 Pd Pd4 4 0.0963 0.5000 0.8439 1.0 ]
442
alex<agm001277221>
ZrSbH
data_[Zr1Sb1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7841] _cell_length_b [3.7841] _cell_length_c [3.9974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ZrSbH] _chemical_formula_sum '[Zr1 Sb1 H1]' _cell_volume [49.5715] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.3333 0.6667 0.5000 1.0 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 H H2 1 0.6667 0.3333 0.5000 1.0 ]
371
alex<agm004779595>
LaTb2SmS4
data_[La2Tb4Sm2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6714] _cell_length_b [5.6714] _cell_length_c [11.3112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LaTb2SmS4] _chemical_formula_sum '[La2 Tb4 Sm2 S8]' _cell_volume [363.8196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2500 1.0 La La1 2 0.0000 0.0000 0.0000 1.0 Sm Sm2 2 0.0000 0.0000 0.5000 1.0 S S3 4 0.0000 0.0000 0.2533 1.0 S S4 4 0.0000 0.5000 0.0000 1.0 ]
470
alex<agm002362915>
Rb2InBiF6
data_[Rb6In3Bi3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [6.8816] _cell_length_b [6.8816] _cell_length_c [16.3731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Rb2InBiF6] _chemical_formula_sum '[Rb6 In3 Bi3 F18]' _cell_volume [671.5021] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.2333 1.0 Rb Rb1 3 0.0000 0.0000 0.7310 1.0 In In2 3 0.0000 0.0000 0.4971 1.0 Bi Bi3 3 0.0000 0.0000 0.9966 1.0 F F4 9 0.0002 0.4109 0.2632 1.0 F F5 9 0.0401 0.7723 0.0841 1.0 ]
506
alex<agm005021130>
SrCuNiSb2
data_[Sr2Cu2Ni2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4859] _cell_length_b [4.4859] _cell_length_c [11.0879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrCuNiSb2] _chemical_formula_sum '[Sr2 Cu2 Ni2 Sb4]' _cell_volume [223.1285] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 2 0.0000 0.5000 0.2500 1.0 Ni Ni2 2 0.0000 0.5000 0.7500 1.0 Sb Sb3 4 0.0000 0.0000 0.3648 1.0 ]
436
alex<agm001223445>
TmScCo2
data_[Tm1Sc1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5250] _cell_length_b [4.5250] _cell_length_c [3.2208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmScCo2] _chemical_formula_sum '[Tm1 Sc1 Co2]' _cell_volume [65.9471] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.5000 0.5000 0.5000 1.0 Sc Sc1 1 0.0000 0.0000 0.5000 1.0 Co Co2 2 0.0000 0.5000 0.0000 1.0 ]
371
alex<agm004711180>
Sm8Ge3AsSe4
data_[Sm24Ge9As3Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4243] _cell_length_b [8.4243] _cell_length_c [20.7187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm8Ge3AsSe4] _chemical_formula_sum '[Sm24 Ge9 As3 Se12]' _cell_volume [1273.3756] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 18 0.0019 0.5010 0.2539 1.0 Sm Sm1 6 0.0000 0.0000 0.2533 1.0 Ge Ge2 9 0.0000 0.5000 0.0000 1.0 As As3 3 0.0000 0.0000 0.0000 1.0 Se Se4 9 0.0000 0.5000 0.5000 1.0 Se Se5 3 -0.0000 -0.0000 0.5000 1.0 ]
513
alex<agm005084809>
RbLiHfBr6
data_[Rb2Li2Hf2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.0485] _cell_length_b [7.0485] _cell_length_c [15.3662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbLiHfBr6] _chemical_formula_sum '[Rb2 Li2 Hf2 Br12]' _cell_volume [661.1409] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1.0 Li Li1 2 0.3333 0.6667 0.7500 1.0 Hf Hf2 2 0.3333 0.6667 0.2500 1.0 Br Br3 12 0.0150 0.3795 0.1508 1.0 ]
440
alex<agm004752894>
RbNa(CdBi)2
data_[Rb1Na1Cd2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0468] _cell_length_b [5.0468] _cell_length_c [9.3131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbNa(CdBi)2] _chemical_formula_sum '[Rb1 Na1 Cd2 Bi2]' _cell_volume [205.4301] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1.0 Na Na1 1 0.0000 0.0000 0.5000 1.0 Cd Cd2 2 0.3333 0.6667 0.6408 1.0 Bi Bi3 2 0.3333 0.6667 0.2748 1.0 ]
438
alex<agm004568428>
Li2Zn2Rh4C
data_[Li4Zn4Rh8C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5083] _cell_length_b [5.5083] _cell_length_c [7.7153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2Zn2Rh4C] _chemical_formula_sum '[Li4 Zn4 Rh8 C2]' _cell_volume [234.0922] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2643 1.0 Zn Zn1 4 0.0000 0.5000 0.2500 1.0 Rh Rh2 8 0.2464 0.2464 0.5000 1.0 C C3 2 0.0000 0.0000 0.0000 1.0 ]
437
alex<agm002239721>
Lu2SeI2
data_[Lu6Se3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1123] _cell_length_b [4.1123] _cell_length_c [32.9877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Lu2SeI2] _chemical_formula_sum '[Lu6 Se3 I6]' _cell_volume [483.1155] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 6 0.0000 0.0000 0.1238 1.0 Se Se1 3 -0.0000 -0.0000 0.5000 1.0 I I2 6 0.0000 0.0000 0.2691 1.0 ]
377
alex<agm001617100>
V2NiHPd
data_[V2Ni1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7715] _cell_length_b [3.7715] _cell_length_c [3.8510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V2NiHPd] _chemical_formula_sum '[V2 Ni1 H1 Pd1]' _cell_volume [54.7780] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.5000 0.0000 1.0 Ni Ni1 1 0.0000 0.0000 0.5000 1.0 H H2 1 0.0000 0.0000 0.0000 1.0 Pd Pd3 1 0.5000 0.5000 0.5000 1.0 ]
434
mp-1516433
Ba2LaNbO6
data_[Ba8La4Nb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7801] _cell_length_b [8.7801] _cell_length_c [8.7801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2LaNbO6] _chemical_formula_sum '[Ba8 La4 Nb4 O24]' _cell_volume [676.8525] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1.0 La La1 4 0.0000 0.0000 0.0000 1.0 Nb Nb2 4 0.0000 0.0000 0.5000 1.0 O O3 24 0.0000 0.0000 0.2694 1.0 ]
439
alex<agm004931698>
Cs2SrGaI6
data_[Cs4Sr2Ga2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [8.6368] _cell_length_b [8.6368] _cell_length_c [12.7530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Cs2SrGaI6] _chemical_formula_sum '[Cs4 Sr2 Ga2 I12]' _cell_volume [951.3006] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1.0 Sr Sr1 2 0.0000 0.0000 0.5000 1.0 Ga Ga2 2 0.0000 0.0000 0.0000 1.0 I I3 8 0.1801 0.7032 0.0000 1.0 I I4 4 0.0000 0.0000 0.2414 1.0 ]
471
alex<agm001353438>
CaLuInAg
data_[Ca4Lu4In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4050] _cell_length_b [7.4050] _cell_length_c [7.4050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaLuInAg] _chemical_formula_sum '[Ca4 Lu4 In4 Ag4]' _cell_volume [406.0483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1.0 Lu Lu1 4 0.0000 0.0000 0.5000 1.0 In In2 4 0.2500 0.2500 0.7500 1.0 Ag Ag3 4 0.2500 0.2500 0.2500 1.0 ]
434
mp-997163
MnAuO2
data_[Mn3Au3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.8775 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1621] _cell_length_b [3.1621] _cell_length_c [18.4631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MnAuO2] _chemical_formula_sum '[Mn3 Au3 O6]' _cell_volume [159.8743] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 -0.0000 -0.0000 0.5000 1.0 Au Au1 3 0.0000 0.0000 0.0000 1.0 O O2 6 0.0000 0.0000 0.1119 1.0 ]
376
alex<agm003395816>
Pr2NdSi2
data_[Pr8Nd4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5513] _cell_length_b [4.4510] _cell_length_c [10.8505] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1163] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2NdSi2] _chemical_formula_sum '[Pr8 Nd4 Si8]' _cell_volume [544.2869] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0145 0.5000 0.6876 1.0 Pr Pr1 4 0.1784 0.5000 0.0864 1.0 Nd Nd2 4 0.2214 0.0000 0.3600 1.0 Si Si3 4 0.0195 0.0000 0.8996 1.0 Si Si4 4 0.1068 0.0000 0.5550 1.0 ]
441
alex<agm001850269>
KF2
data_[K2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7359] _cell_length_b [3.7359] _cell_length_c [7.6342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KF2] _chemical_formula_sum '[K2 F4]' _cell_volume [106.5518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1.0 F F1 4 0.0000 0.0000 0.1294 1.0 ]
309
alex<agm004762921>
In4HgBiPb2
data_[In4Hg1Bi1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.7605] _cell_length_b [3.6929] _cell_length_c [11.1739] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1972] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [In4HgBiPb2] _chemical_formula_sum '[In4 Hg1 Bi1 Pb2]' _cell_volume [232.3310] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0116 0.5000 0.7588 1.0 In In1 2 0.4953 0.0000 0.2381 1.0 Hg Hg2 1 0.5000 0.5000 0.0000 1.0 Bi Bi3 1 0.0000 0.0000 0.0000 1.0 Pb Pb4 1 0.0000 0.0000 0.5000 1.0 Pb Pb5 1 0.5000 0.5000 0.5000 1.0 ]
503
alex<agm001630874>
RbTl2
data_[Rb8Tl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.8585] _cell_length_b [9.8585] _cell_length_c [9.8585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [RbTl2] _chemical_formula_sum '[Rb8 Tl16]' _cell_volume [958.1603] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.0000 0.0000 0.5000 1.0 Tl Tl1 16 0.1250 0.1250 0.1250 1.0 ]
312
alex<agm003553534>
LiMg4Cd3
data_[Li1Mg4Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.1611] _cell_length_b [4.8236] _cell_length_c [11.3585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiMg4Cd3] _chemical_formula_sum '[Li1 Mg4 Cd3]' _cell_volume [173.1941] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0653 1.0 Mg Mg1 1 0.0000 0.0000 0.1667 1.0 Mg Mg2 1 0.0000 0.5000 0.8347 1.0 Mg Mg3 1 0.5000 0.0000 0.6731 1.0 Mg Mg4 1 0.5000 0.5000 0.3227 1.0 Cd Cd5 1 0.0000 0.0000 0.4263 1.0 Cd Cd6 1 0.0000 0.5000 0.5758 1.0 Cd Cd7 1 0.5000 0.0000 0.9352 1.0 ]
538
alex<agm004799711>
Tm4TlIn2Ag
data_[Tm12Tl3In6Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2281] _cell_length_b [5.2281] _cell_length_c [25.8163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm4TlIn2Ag] _chemical_formula_sum '[Tm12 Tl3 In6 Ag3]' _cell_volume [611.1052] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.0000 0.1271 1.0 Tm Tm1 6 0.0000 0.0000 0.3776 1.0 Tl Tl2 3 0.0000 0.0000 0.0000 1.0 In In3 6 0.0000 0.0000 0.2485 1.0 Ag Ag4 3 -0.0000 -0.0000 0.5000 1.0 ]
475
alex<agm005051956>
KSiBiS4
data_[K2Si2Bi2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5816] _cell_length_b [6.7644] _cell_length_c [8.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2623] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KSiBiS4] _chemical_formula_sum '[K2 Si2 Bi2 S8]' _cell_volume [372.1542] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2739 0.2500 0.0644 1.0 Si Si1 2 0.2245 0.7500 0.3246 1.0 Bi Bi2 2 0.2329 0.2500 0.5450 1.0 S S3 4 0.0097 0.5036 0.2824 1.0 S S4 2 0.4180 0.7500 0.5683 1.0 S S5 2 0.4203 0.7500 0.1713 1.0 ]
501
alex<agm004727791>
Er8AsP3S4
data_[Er24As3P9S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8813] _cell_length_b [7.8813] _cell_length_c [19.2373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er8AsP3S4] _chemical_formula_sum '[Er24 As3 P9 S12]' _cell_volume [1034.8281] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 18 0.0052 0.5026 0.2516 1.0 Er Er1 6 0.0000 0.0000 0.2528 1.0 As As2 3 0.0000 0.0000 0.0000 1.0 P P3 9 0.0000 0.5000 0.0000 1.0 S S4 9 0.0000 0.5000 0.5000 1.0 S S5 3 -0.0000 -0.0000 0.5000 1.0 ]
513
alex<agm002140980>
Ca3Zn2(CuAs2)2
data_[Ca3Zn2Cu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2035] _cell_length_b [4.2035] _cell_length_c [14.9688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca3Zn2(CuAs2)2] _chemical_formula_sum '[Ca3 Zn2 Cu2 As4]' _cell_volume [229.0533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.2665 1.0 Ca Ca1 1 0.0000 0.0000 0.0000 1.0 Zn Zn2 2 0.3333 0.6667 0.4379 1.0 Cu Cu3 2 0.3333 0.6667 0.8647 1.0 As As4 2 0.3333 0.6667 0.1327 1.0 As As5 2 0.3333 0.6667 0.6134 1.0 ]
508
alex<agm003733983>
Ag4PtAu
data_[Ag8Pt2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1644] _cell_length_b [4.2055] _cell_length_c [5.7251] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ag4PtAu] _chemical_formula_sum '[Ag8 Pt2 Au2]' _cell_volume [210.0291] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.1643 0.5000 0.3295 1.0 Ag Ag1 4 0.1676 0.5000 0.8356 1.0 Pt Pt2 2 0.0000 0.0000 0.0000 1.0 Au Au3 2 0.0000 0.0000 0.5000 1.0 ]
405
mp-1188632
Tm5In3
data_[Tm10In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.9060] _cell_length_b [8.9060] _cell_length_c [6.5731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Tm5In3] _chemical_formula_sum '[Tm10 In6]' _cell_volume [451.5054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.2433 0.2500 1.0 Tm Tm1 4 0.3333 0.6667 0.5000 1.0 In In2 6 0.0000 0.3980 0.7500 1.0 ]
346
alex<agm002168628>
NiSn
data_[Ni2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9773] _cell_length_b [3.9773] _cell_length_c [5.0987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NiSn] _chemical_formula_sum '[Ni2 Sn2]' _cell_volume [69.8504] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1.0 Sn Sn1 2 0.3333 0.6667 0.7500 1.0 ]
308
alex<agm004829475>
Pr4PS2Cl
data_[Pr4P1S2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1854] _cell_length_b [4.1189] _cell_length_c [7.2489] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0417] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr4PS2Cl] _chemical_formula_sum '[Pr4 P1 S2 Cl1]' _cell_volume [202.8014] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.2544 0.5000 0.2310 1.0 Pr Pr1 2 0.2692 0.0000 0.7771 1.0 P P2 1 0.0000 0.0000 0.0000 1.0 S S3 1 0.5000 0.0000 0.5000 1.0 S S4 1 0.5000 0.5000 0.0000 1.0 Cl Cl5 1 0.0000 0.5000 0.5000 1.0 ]
502
alex<agm004509012>
La2SnGe3Rh4
data_[La2Sn1Ge3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3379] _cell_length_b [4.3379] _cell_length_c [10.4562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2SnGe3Rh4] _chemical_formula_sum '[La2 Sn1 Ge3 Rh4]' _cell_volume [196.7615] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7523 1.0 Sn Sn1 1 0.5000 0.5000 0.5000 1.0 Ge Ge2 2 0.0000 0.5000 0.1229 1.0 Ge Ge3 1 0.0000 0.0000 0.5000 1.0 Rh Rh4 2 0.0000 0.5000 0.3588 1.0 Rh Rh5 1 0.0000 0.0000 0.0000 1.0 Rh Rh6 1 0.5000 0.5000 0.0000 1.0 ]
537
alex<agm004724357>
K4Pr3SmSe8
data_[K12Pr9Sm3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7215] _cell_length_b [8.7215] _cell_length_c [23.1350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K4Pr3SmSe8] _chemical_formula_sum '[K12 Pr9 Sm3 Se24]' _cell_volume [1523.9885] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 9 0.0000 0.5000 0.5000 1.0 K K1 3 -0.0000 -0.0000 0.5000 1.0 Pr Pr2 9 0.0000 0.5000 0.0000 1.0 Sm Sm3 3 0.0000 0.0000 0.0000 1.0 Se Se4 18 0.0042 0.5021 0.7370 1.0 Se Se5 6 0.0000 0.0000 0.2624 1.0 ]
513
alex<agm002271422>
ErRuF6
data_[Er3Ru3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ru 2.2000 1.3000 0.6610 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.5337] _cell_length_b [5.5337] _cell_length_c [14.6358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [ErRuF6] _chemical_formula_sum '[Er3 Ru3 F18]' _cell_volume [388.1300] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 -0.0000 0.0000 0.5000 1.0 Ru Ru1 3 0.0000 0.0000 0.0000 1.0 F F2 18 0.0140 0.6113 0.7474 1.0 ]
378
alex<agm003402099>
Ce(CrC)2
data_[Ce8Cr16C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.5063] _cell_length_b [8.5246] _cell_length_c [8.9155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ce(CrC)2] _chemical_formula_sum '[Ce8 Cr16 C16]' _cell_volume [494.4884] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.0000 0.0000 0.0000 1.0 Cr Cr1 16 0.0000 0.0000 0.3622 1.0 C C2 16 0.0000 0.1950 0.5000 1.0 ]
379
alex<agm003364407>
Li4Cd2Pd5
data_[Li8Cd4Pd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.4167] _cell_length_b [5.6156] _cell_length_c [7.7715] _cell_angle_alpha [90.0000] _cell_angle_beta [121.3955] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li4Cd2Pd5] _chemical_formula_sum '[Li8 Cd4 Pd10]' _cell_volume [350.7971] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0888 0.5000 0.8607 1.0 Li Li1 4 0.2407 0.0000 0.5216 1.0 Cd Cd2 4 0.0719 0.0000 0.7815 1.0 Pd Pd3 8 0.1669 0.2387 0.1709 1.0 Pd Pd4 2 0.0000 0.5000 0.5000 1.0 ]
442
alex<agm003526821>
Al(BPt4)2
data_[Al2B4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6651] _cell_length_b [4.2163] _cell_length_c [5.9009] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0169] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al(BPt4)2] _chemical_formula_sum '[Al2 B4 Pt16]' _cell_volume [312.9177] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.0000 1.0 B B1 4 0.1516 0.0000 0.6676 1.0 Pt Pt2 4 0.0406 0.0000 0.2952 1.0 Pt Pt3 4 0.1022 0.5000 0.6949 1.0 Pt Pt4 4 0.1781 0.0000 0.0398 1.0 Pt Pt5 4 0.1989 0.5000 0.3514 1.0 ]
477
alex<agm003373127>
Nd2(ZnNi)5
data_[Nd2Zn5Ni5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0836] _cell_length_b [5.2092] _cell_length_c [8.9190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Nd2(ZnNi)5] _chemical_formula_sum '[Nd2 Zn5 Ni5]' _cell_volume [189.7256] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1.0 Nd Nd1 1 0.0000 0.5000 0.0000 1.0 Zn Zn2 4 0.5000 0.2469 0.2441 1.0 Zn Zn3 1 0.5000 0.5000 0.5000 1.0 Ni Ni4 2 0.0000 0.0000 0.1591 1.0 Ni Ni5 2 0.0000 0.5000 0.3330 1.0 Ni Ni6 1 0.5000 0.0000 0.0000 1.0 ]
506
mp-1207201
TmInCo4
data_[Tm4In4Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0311] _cell_length_b [7.0311] _cell_length_c [7.0311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmInCo4] _chemical_formula_sum '[Tm4 In4 Co16]' _cell_volume [347.5925] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.0000 1.0 In In1 4 0.2500 0.2500 0.2500 1.0 Co Co2 16 0.1249 0.1249 0.6249 1.0 ]
375
alex<agm002234947>
Rb2CdInTe4
data_[Rb4Cd2In2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.8181] _cell_length_b [8.8181] _cell_length_c [7.8387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Rb2CdInTe4] _chemical_formula_sum '[Rb4 Cd2 In2 Te8]' _cell_volume [609.5332] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.0000 1.0 Cd Cd1 2 0.0000 0.0000 0.0000 1.0 In In2 2 0.0000 0.0000 0.5000 1.0 Te Te3 8 0.1683 0.1683 0.7460 1.0 ]
436
alex<agm004852363>
Na2BiSbO4
data_[Na4Bi2Sb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.5153] _cell_length_b [6.9487] _cell_length_c [5.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Na2BiSbO4] _chemical_formula_sum '[Na4 Bi2 Sb2 O8]' _cell_volume [287.3500] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2476 0.6529 0.9275 1.0 Bi Bi1 2 0.0000 0.1592 0.9289 1.0 Sb Sb2 2 0.0000 0.8491 0.4478 1.0 O O3 4 0.2269 0.6817 0.4535 1.0 O O4 2 0.0000 0.1807 0.5470 1.0 O O5 2 0.0000 0.8445 0.8143 1.0 ]
501
alex<agm003663457>
La(Al3Pd2)2
data_[La1Al6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.3165] _cell_length_b [7.3165] _cell_length_c [4.1258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [La(Al3Pd2)2] _chemical_formula_sum '[La1 Al6 Pd4]' _cell_volume [191.2673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 Al Al1 3 0.0684 0.5342 0.0000 1.0 Al Al2 3 0.4049 0.2024 0.5000 1.0 Pd Pd3 3 0.2031 0.4061 0.5000 1.0 Pd Pd4 1 0.6667 0.3333 0.0000 1.0 ]
443
alex<agm003479984>
Ho2ErMg5
data_[Ho4Er2Mg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2412] _cell_length_b [5.2412] _cell_length_c [15.0196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho2ErMg5] _chemical_formula_sum '[Ho4 Er2 Mg10]' _cell_volume [412.5879] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.2553 1.0 Er Er1 2 0.0000 0.0000 0.0000 1.0 Mg Mg2 8 0.0000 0.5000 0.1195 1.0 Mg Mg3 2 0.0000 0.0000 0.5000 1.0 ]
409
alex<agm005033680>
RbBeSbSe3
data_[Rb2Be2Sb2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.6406] _cell_length_b [4.0143] _cell_length_c [9.9233] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9416] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbBeSbSe3] _chemical_formula_sum '[Rb2 Be2 Sb2 Se6]' _cell_volume [367.3636] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2214 0.2500 0.1771 1.0 Be Be1 2 0.4052 0.7500 0.9217 1.0 Sb Sb2 2 0.1447 0.2500 0.6550 1.0 Se Se3 2 0.1417 0.7500 0.4332 1.0 Se Se4 2 0.1598 0.7500 0.8612 1.0 Se Se5 2 0.4873 0.2500 0.8435 1.0 ]
501
alex<agm001151960>
SmEuMg2
data_[Sm1Eu1Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9807] _cell_length_b [3.9807] _cell_length_c [7.9819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmEuMg2] _chemical_formula_sum '[Sm1 Eu1 Mg2]' _cell_volume [126.4812] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.0000 1.0 Eu Eu1 1 0.5000 0.5000 0.5000 1.0 Mg Mg2 2 0.0000 0.0000 0.2342 1.0 ]
372
alex<agm003460664>
Sr4CdRh2
data_[Sr12Cd3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1241] _cell_length_b [5.1241] _cell_length_c [29.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr4CdRh2] _chemical_formula_sum '[Sr12 Cd3 Rh6]' _cell_volume [681.8355] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 6 0.0000 0.0000 0.2040 1.0 Sr Sr1 6 0.0000 0.0000 0.3889 1.0 Cd Cd2 3 0.0000 0.0000 0.0000 1.0 Rh Rh3 6 0.0000 0.0000 0.0912 1.0 ]
410
alex<agm005028680>
KRbTl3Cd
data_[K4Rb4Tl12Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6084] _cell_length_b [20.0229] _cell_length_c [5.7786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KRbTl3Cd] _chemical_formula_sum '[K4 Rb4 Tl12 Cd4]' _cell_volume [880.3333] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1605 0.7500 1.0 Rb Rb1 4 0.0000 0.4462 0.2500 1.0 Tl Tl2 8 0.2094 0.3345 0.7500 1.0 Tl Tl3 4 0.0000 0.0385 0.2500 1.0 Cd Cd4 4 0.0000 0.2729 0.2500 1.0 ]
470
alex<agm004583690>
Na2Cr2SnSe6
data_[Na4Cr4Sn2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5252] _cell_length_b [11.4653] _cell_length_c [7.3981] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5198] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Cr2SnSe6] _chemical_formula_sum '[Na4 Cr4 Sn2 Se12]' _cell_volume [530.6328] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1617 0.0000 1.0 Cr Cr1 4 0.0000 0.3321 0.5000 1.0 Sn Sn2 2 0.0000 0.0000 0.5000 1.0 Se Se3 8 0.2404 0.1769 0.7024 1.0 Se Se4 4 0.2150 0.5000 0.7035 1.0 ]
473
alex<agm002094300>
LiMgPt
data_[Li1Mg1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.3042] _cell_length_b [4.3042] _cell_length_c [2.8553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiMgPt] _chemical_formula_sum '[Li1 Mg1 Pt1]' _cell_volume [45.8100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.3886 1.0 Mg Mg1 1 0.6667 0.3333 0.7182 1.0 Pt Pt2 1 0.3333 0.6667 0.1371 1.0 ]
371
alex<agm002335177>
Tb3CuOs2
data_[Tb3Cu1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4121] _cell_length_b [3.4121] _cell_length_c [10.6930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3CuOs2] _chemical_formula_sum '[Tb3 Cu1 Os2]' _cell_volume [124.4934] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.3213 1.0 Tb Tb1 1 0.0000 0.0000 0.0000 1.0 Cu Cu2 1 0.5000 0.5000 0.5000 1.0 Os Os3 2 0.5000 0.5000 0.1687 1.0 ]
407
alex<agm002132163>
Sc2Ru
data_[Sc8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.3101] _cell_length_b [11.7163] _cell_length_c [6.3031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sc2Ru] _chemical_formula_sum '[Sc8 Ru4]' _cell_volume [244.4458] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.2142 0.0329 1.0 Sc Sc1 4 0.0000 0.4747 0.2116 1.0 Ru Ru2 4 0.0000 0.1198 0.4127 1.0 ]
342
alex<agm005185758>
NbGaCoOs
data_[Nb2Ga2Co2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1100] _cell_length_b [4.1100] _cell_length_c [6.8412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NbGaCoOs] _chemical_formula_sum '[Nb2 Ga2 Co2 Os2]' _cell_volume [115.5630] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.7500 1.0 Ga Ga1 2 0.0000 0.5000 0.2500 1.0 Co Co2 2 0.0000 0.0000 0.0000 1.0 Os Os3 2 0.0000 0.0000 0.5000 1.0 ]
434
alex<agm001974688>
LaTm2Zr
data_[La3Tm6Zr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4523] _cell_length_b [3.4523] _cell_length_c [34.2996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTm2Zr] _chemical_formula_sum '[La3 Tm6 Zr3]' _cell_volume [354.0293] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1.0 Tm Tm1 6 0.0000 0.0000 0.2432 1.0 Zr Zr2 3 -0.0000 -0.0000 0.5000 1.0 ]
376
alex<agm004639287>
CaSm3(TmSe3)2
data_[Ca2Sm6Tm4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0544] _cell_length_b [12.2627] _cell_length_c [7.2558] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0536] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaSm3(TmSe3)2] _chemical_formula_sum '[Ca2 Sm6 Tm4 Se12]' _cell_volume [593.2873] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1.0 Sm Sm1 4 0.0000 0.1629 0.5000 1.0 Sm Sm2 2 0.0000 0.5000 0.5000 1.0 Tm Tm3 4 0.0000 0.3325 0.0000 1.0 Se Se4 8 0.2488 0.1692 0.2400 1.0 Se Se5 4 0.2402 0.5000 0.2343 1.0 ]
508
alex<agm005213250>
CeHoGeTe
data_[Ce3Ho3Ge3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3011] _cell_length_b [4.3011] _cell_length_c [21.4048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeHoGeTe] _chemical_formula_sum '[Ce3 Ho3 Ge3 Te3]' _cell_volume [342.9262] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0097 1.0 Ho Ho1 3 0.0000 0.0000 0.4912 1.0 Ge Ge2 3 0.0000 0.0000 0.7517 1.0 Te Te3 3 0.0000 0.0000 0.2473 1.0 ]
436
alex<agm001397208>
DyLuHgPd
data_[Dy4Lu4Hg4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1619] _cell_length_b [7.1619] _cell_length_c [7.1619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyLuHgPd] _chemical_formula_sum '[Dy4 Lu4 Hg4 Pd4]' _cell_volume [367.3613] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.2500 1.0 Lu Lu1 4 0.2500 0.2500 0.7500 1.0 Hg Hg2 4 0.0000 0.0000 0.5000 1.0 Pd Pd3 4 0.0000 0.0000 0.0000 1.0 ]
434
alex<agm003464530>
Na(Ca2P)2
data_[Na3Ca12P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5749] _cell_length_b [4.5749] _cell_length_c [34.7598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na(Ca2P)2] _chemical_formula_sum '[Na3 Ca12 P6]' _cell_volume [630.0320] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1.0 Ca Ca1 6 0.0000 0.0000 0.0991 1.0 Ca Ca2 6 0.0000 0.0000 0.3031 1.0 P P3 6 0.0000 0.0000 0.3938 1.0 ]
414
alex<agm003412933>
Ca2In3Ni
data_[Ca2In3Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7541] _cell_length_b [4.7553] _cell_length_c [8.4514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ca2In3Ni] _chemical_formula_sum '[Ca2 In3 Ni1]' _cell_volume [150.8705] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.4832 1.0 Ca Ca1 1 0.0000 0.5000 0.0309 1.0 In In2 1 0.5000 0.0000 0.1847 1.0 In In3 1 0.5000 0.0000 0.8355 1.0 In In4 1 0.5000 0.5000 0.6394 1.0 Ni Ni5 1 0.5000 0.5000 0.3262 1.0 ]
471
alex<agm001382780>
LiSmTmAl
data_[Li4Sm4Tm4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3113] _cell_length_b [7.3113] _cell_length_c [7.3113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiSmTmAl] _chemical_formula_sum '[Li4 Sm4 Tm4 Al4]' _cell_volume [390.8185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1.0 Sm Sm1 4 0.2500 0.2500 0.7500 1.0 Tm Tm2 4 0.2500 0.2500 0.2500 1.0 Al Al3 4 0.0000 0.0000 0.5000 1.0 ]
434
alex<agm003220650>
Zn3Fe
data_[Zn12Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3257] _cell_length_b [5.3257] _cell_length_c [8.7523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zn3Fe] _chemical_formula_sum '[Zn12 Fe4]' _cell_volume [214.9806] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 6 0.0000 0.5000 0.0000 1.0 Zn Zn1 6 0.1632 0.3263 0.7500 1.0 Fe Fe2 2 0.0000 0.0000 0.0000 1.0 Fe Fe3 2 0.3333 0.6667 0.2500 1.0 ]
378
alex<agm004919341>
LiCu(NiH2)4
data_[Li3Cu3Ni12H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.1421] _cell_length_b [5.1421] _cell_length_c [12.6447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiCu(NiH2)4] _chemical_formula_sum '[Li3 Cu3 Ni12 H24]' _cell_volume [289.5487] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 0.0000 0.0000 0.6272 1.0 Cu Cu1 3 0.0000 0.0000 0.0007 1.0 Ni Ni2 9 0.1670 0.3341 0.8341 1.0 Ni Ni3 3 0.0000 0.0000 0.3756 1.0 H H4 9 0.0134 0.5067 0.7592 1.0 H H5 9 0.1875 0.3751 0.5670 1.0 H H6 3 0.0000 0.0000 0.2433 1.0 H H7 3 0.0000 0.0000 0.7723 1.0 ]
576
alex<agm005462861>
Fe5Ni
data_[Fe10Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.9070] _cell_length_b [12.0181] _cell_length_c [4.0197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Fe5Ni] _chemical_formula_sum '[Fe10 Ni2]' _cell_volume [140.4339] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.1672 0.0000 1.0 Fe Fe1 4 0.0000 0.3336 0.5000 1.0 Fe Fe2 2 0.0000 0.0000 0.5000 1.0 Ni Ni3 2 0.0000 0.5000 0.0000 1.0 ]
377
alex<agm004702977>
Cs4Cu(GeBr4)3
data_[Cs8Cu2Ge6Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [10.9918] _cell_length_b [10.9918] _cell_length_c [10.9918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Cs4Cu(GeBr4)3] _chemical_formula_sum '[Cs8 Cu2 Ge6 Br24]' _cell_volume [1328.0205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Ge Ge2 6 0.0000 0.0000 0.5000 1.0 Br Br3 12 0.0000 0.0000 0.2452 1.0 Br Br4 12 0.0000 0.2500 0.5000 1.0 ]
480
alex<agm003618155>
ErAl2Au
data_[Er4Al8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0534] _cell_length_b [6.9133] _cell_length_c [5.6583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErAl2Au] _chemical_formula_sum '[Er4 Al8 Au4]' _cell_volume [315.0314] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0311 0.2500 0.3782 1.0 Al Al1 8 0.1937 0.0538 0.8951 1.0 Au Au2 4 0.0879 0.7500 0.1272 1.0 ]
371
alex<agm005033535>
CaHoAgSe3
data_[Ca2Ho2Ag2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1458] _cell_length_b [4.0792] _cell_length_c [9.2994] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2671] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CaHoAgSe3] _chemical_formula_sum '[Ca2 Ho2 Ag2 Se6]' _cell_volume [300.7590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.2004 0.2500 0.2518 1.0 Ho Ho1 2 0.3229 0.7500 0.8308 1.0 Ag Ag2 2 0.0941 0.2500 0.5865 1.0 Se Se3 2 0.0852 0.2500 0.8675 1.0 Se Se4 2 0.2743 0.7500 0.5125 1.0 Se Se5 2 0.4254 0.7500 0.1513 1.0 ]
501
alex<agm004929160>
Sr2AlSnAu6
data_[Sr4Al2Sn2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.1364] _cell_length_b [8.8639] _cell_length_c [9.1488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Sr2AlSnAu6] _chemical_formula_sum '[Sr4 Al2 Sn2 Au12]' _cell_volume [497.6291] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.2489 0.7324 1.0 Al Al1 2 0.0000 0.0000 0.2469 1.0 Sn Sn2 2 0.0000 0.5000 0.2858 1.0 Au Au3 4 0.0000 0.2515 0.1076 1.0 Au Au4 4 0.2371 0.0000 0.4737 1.0 Au Au5 4 0.2420 0.5000 0.9858 1.0 ]
503
alex<agm004597702>
La6CoRh2Br3
data_[La12Co2Rh4Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1996] _cell_length_b [12.4792] _cell_length_c [8.2939] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8053] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6CoRh2Br3] _chemical_formula_sum '[La12 Co2 Rh4 Br6]' _cell_volume [713.3484] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2272 0.8378 0.1947 1.0 La La1 4 0.2406 0.5000 0.1948 1.0 Co Co2 2 0.0000 0.0000 0.0000 1.0 Rh Rh3 4 0.0000 0.3333 0.0000 1.0 Br Br4 4 0.0000 0.1659 0.5000 1.0 Br Br5 2 0.0000 0.5000 0.5000 1.0 ]
506
alex<agm003617761>
SmAl2Ag
data_[Sm4Al8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9346] _cell_length_b [19.7096] _cell_length_c [4.4427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmAl2Ag] _chemical_formula_sum '[Sm4 Al8 Ag4]' _cell_volume [344.5260] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.1015 0.7500 1.0 Al Al1 4 0.0000 0.2553 0.2500 1.0 Al Al2 4 0.0000 0.4664 0.7500 1.0 Ag Ag3 4 0.0000 0.3342 0.7500 1.0 ]
405
alex<agm003184580>
YSc2Zn
data_[Y2Sc4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.5810] _cell_length_b [4.9353] _cell_length_c [10.7078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [YSc2Zn] _chemical_formula_sum '[Y2 Sc4 Zn2]' _cell_volume [189.2424] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.5307 1.0 Sc Sc1 2 0.0000 0.0000 0.9611 1.0 Sc Sc2 2 0.0000 0.5000 0.7487 1.0 Zn Zn3 2 0.0000 0.5000 0.2595 1.0 ]
405
alex<agm003526059>
Nd8Ga2Ge
data_[Nd16Ga4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1393] _cell_length_b [5.0924] _cell_length_c [6.9228] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3188] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd8Ga2Ge] _chemical_formula_sum '[Nd16 Ga4 Ge2]' _cell_volume [656.5885] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0218 0.0000 0.7727 1.0 Nd Nd1 4 0.0919 0.5000 0.4601 1.0 Nd Nd2 4 0.1588 0.5000 0.9806 1.0 Nd Nd3 4 0.2096 0.0000 0.3194 1.0 Ga Ga4 4 0.1840 0.0000 0.7477 1.0 Ge Ge5 2 0.0000 0.5000 0.0000 1.0 ]
475
alex<agm004951605>
NaHo2SbO6
data_[Na3Ho6Sb3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.6655] _cell_length_b [5.6655] _cell_length_c [15.1002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [NaHo2SbO6] _chemical_formula_sum '[Na3 Ho6 Sb3 O18]' _cell_volume [419.7483] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.2016 1.0 Ho Ho1 3 0.0000 0.0000 0.4736 1.0 Ho Ho2 3 0.0000 0.0000 0.9805 1.0 Sb Sb3 3 0.0000 0.0000 0.6785 1.0 O O4 9 0.0136 0.3703 0.4114 1.0 O O5 9 0.0165 0.7356 0.5900 1.0 ]
506
alex<agm003331312>
Li2(ZnAu)3
data_[Li8Zn12Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2914] _cell_length_b [9.3913] _cell_length_c [13.0908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li2(ZnAu)3] _chemical_formula_sum '[Li8 Zn12 Au12]' _cell_volume [527.5792] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.2263 0.1209 1.0 Zn Zn1 8 0.0000 0.4073 0.5699 1.0 Zn Zn2 4 0.0000 0.4498 0.2500 1.0 Au Au3 8 0.0000 0.1066 0.5731 1.0 Au Au4 4 0.0000 0.2690 0.7500 1.0 ]
445
alex<agm001364505>
TbCeInGa
data_[Tb4Ce4In4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4734] _cell_length_b [7.4734] _cell_length_c [7.4734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbCeInGa] _chemical_formula_sum '[Tb4 Ce4 In4 Ga4]' _cell_volume [417.3966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1.0 Ce Ce1 4 0.0000 0.0000 0.5000 1.0 In In2 4 0.2500 0.2500 0.2500 1.0 Ga Ga3 4 0.2500 0.2500 0.7500 1.0 ]
434
alex<agm004670741>
YCu2H8Rh3
data_[Y3Cu6H24Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.7370] _cell_length_b [5.7370] _cell_length_c [13.1077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YCu2H8Rh3] _chemical_formula_sum '[Y3 Cu6 H24 Rh9]' _cell_volume [373.6165] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.1184 1.0 Cu Cu1 3 0.0000 0.0000 0.5044 1.0 Cu Cu2 3 0.0000 0.0000 0.8718 1.0 H H3 9 0.0168 0.5084 0.2609 1.0 H H4 9 0.2067 0.4133 0.0693 1.0 H H5 3 0.0000 0.0000 0.2822 1.0 H H6 3 0.0000 0.0000 0.7396 1.0 Rh Rh7 9 0.1694 0.3388 0.3334 1.0 ]
573
alex<agm005132337>
LiZr2Be2Pt5
data_[Li2Zr4Be4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2423] _cell_length_b [9.2423] _cell_length_c [3.4739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [LiZr2Be2Pt5] _chemical_formula_sum '[Li2 Zr4 Be4 Pt10]' _cell_volume [296.7397] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1.0 Zr Zr1 4 0.1771 0.6771 0.0000 1.0 Be Be2 4 0.1214 0.3786 0.0000 1.0 Pt Pt3 8 0.0699 0.2080 0.5000 1.0 Pt Pt4 2 0.0000 0.5000 0.5000 1.0 ]
472
alex<agm004701973>
Na3Tl3VCl8
data_[Na9Tl9V3Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2152] _cell_length_b [8.2152] _cell_length_c [22.2819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Tl3VCl8] _chemical_formula_sum '[Na9 Tl9 V3 Cl24]' _cell_volume [1302.3351] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.0000 1.0 Tl Tl1 9 0.0000 0.5000 0.5000 1.0 V V2 3 0.0000 0.0000 0.0000 1.0 Cl Cl3 18 0.0374 0.5187 0.7301 1.0 Cl Cl4 6 0.0000 0.0000 0.2636 1.0 ]
476