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alex<agm003401201>
Ho2TmAu2
data_[Ho4Tm2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1596] _cell_length_b [8.1596] _cell_length_c [3.7266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho2TmAu2] _chemical_formula_sum '[Ho4 Tm2 Au4]' _cell_volume [248.1135] _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 0.1628 0.3372 0.5000 1.0 Tm Tm1 2 0.0000 0.0000 0.0000 1.0 Au Au2 4 0.1344 0.6344 0.0000 1.0 ]
373
alex<agm004637298>
Na3Mn(CrSe3)2
data_[Na6Mn2Cr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.8775 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5709] _cell_length_b [11.3753] _cell_length_c [7.1899] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8173] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Mn(CrSe3)2] _chemical_formula_sum '[Na6 Mn2 Cr4 Se12]' _cell_volume [511.6391] _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 0.1650 0.5000 1.0 Na Na1 2 0.0000 0.5000 0.5000 1.0 Mn Mn2 2 0.0000 0.0000 0.0000 1.0 Cr Cr3 4 0.0000 0.3334 0.0000 1.0 Se Se4 8 0.2358 0.1687 0.2004 1.0 Se Se5 4 0.2285 0.5000 0.2012 1.0 ]
508
alex<agm004478564>
Rb2BiHI6
data_[Rb4Bi2H2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [9.4445] _cell_length_b [9.4445] _cell_length_c [10.0840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2BiHI6] _chemical_formula_sum '[Rb4 Bi2 H2 I12]' _cell_volume [899.4738] _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 0.2500 1.0 Bi Bi1 2 0.0000 0.0000 0.0000 1.0 H H2 2 0.0000 0.0000 0.5000 1.0 I I3 8 0.2297 0.2297 0.0000 1.0 I I4 4 0.0000 0.0000 0.3125 1.0 ]
472
alex<agm002236677>
KCoS2
data_[K1Co1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5197] _cell_length_b [3.5197] _cell_length_c [6.9941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [KCoS2] _chemical_formula_sum '[K1 Co1 S2]' _cell_volume [75.0372] _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 [ K K0 1 0.0000 0.0000 0.5000 1.0 Co Co1 1 0.0000 0.0000 0.0000 1.0 S S2 2 0.3333 0.6667 0.8419 1.0 ]
372
alex<agm004944610>
NdTl(BO3)2
data_[Nd4Tl4B8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.5825] _cell_length_b [9.6746] _cell_length_c [6.4980] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6045] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NdTl(BO3)2] _chemical_formula_sum '[Nd4 Tl4 B8 O24]' _cell_volume [514.2754] _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 [ Nd Nd0 4 0.0000 0.3838 0.2500 1.0 Tl Tl1 4 0.0000 0.0815 0.7500 1.0 B B2 8 0.2415 0.3381 0.7525 1.0 O O3 8 0.1037 0.1123 0.1272 1.0 O O4 8 0.1204 0.4208 0.6305 1.0 O O5 8 0.2289 0.1947 0.7489 1.0 ]
506
alex<agm005206749>
YErGaCo
data_[Y2Er2Ga2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1969] _cell_length_b [3.8841] _cell_length_c [10.5450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YErGaCo] _chemical_formula_sum '[Y2 Er2 Ga2 Co2]' _cell_volume [171.8955] _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 0.8571 1.0 Er Er1 2 0.5000 0.0000 0.1411 1.0 Ga Ga2 2 0.5000 0.0000 0.4355 1.0 Co Co3 2 0.0000 0.0000 0.5663 1.0 ]
434
alex<agm003336278>
Ca2Mg3Hg4
data_[Ca8Mg12Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.4242] _cell_length_b [16.8539] _cell_length_c [8.3917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ca2Mg3Hg4] _chemical_formula_sum '[Ca8 Mg12 Hg16]' _cell_volume [908.5871] _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 8 0.0000 0.1062 0.5902 1.0 Mg Mg1 8 0.2500 0.2257 0.2500 1.0 Mg Mg2 4 0.0000 0.0000 0.0000 1.0 Hg Hg3 8 0.0000 0.1767 0.9637 1.0 Hg Hg4 8 0.2500 0.0546 0.2500 1.0 ]
444
alex<agm004979795>
CrIn2GaS6
data_[Cr4In8Ga4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.2272] _cell_length_b [11.1593] _cell_length_c [6.4309] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6982] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CrIn2GaS6] _chemical_formula_sum '[Cr4 In8 Ga4 S24]' _cell_volume [864.9335] _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 [ Cr Cr0 4 0.0000 0.0835 0.2500 1.0 In In1 8 0.1833 0.4008 0.2918 1.0 Ga Ga2 4 0.0000 0.2520 0.7500 1.0 S S3 8 0.1028 0.0807 0.6106 1.0 S S4 8 0.1149 0.2202 0.0917 1.0 S S5 8 0.1324 0.3975 0.6462 1.0 ]
505
alex<agm003129348>
BaTiO3
data_[Ba8Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.1292] _cell_length_b [11.0440] _cell_length_c [6.2050] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1767] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaTiO3] _chemical_formula_sum '[Ba8 Ti8 O24]' _cell_volume [742.5809] _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 [ Ba Ba0 4 0.0000 0.0988 0.7500 1.0 Ba Ba1 4 0.0000 0.3195 0.2500 1.0 Ti Ti2 8 0.2102 0.4141 0.7617 1.0 O O3 8 0.1254 0.1081 0.1720 1.0 O O4 8 0.1332 0.2785 0.6651 1.0 O O5 8 0.1598 0.4781 0.0165 1.0 ]
475
alex<agm003543210>
Pr3Sm3Tl
data_[Pr6Sm6Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.6732] _cell_length_b [9.6732] _cell_length_c [5.7113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Pr3Sm3Tl] _chemical_formula_sum '[Pr6 Sm6 Tl2]' _cell_volume [462.8187] _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 6 0.1069 0.6291 0.7500 1.0 Sm Sm1 6 0.0632 0.8216 0.2500 1.0 Tl Tl2 2 0.3333 0.6667 0.2500 1.0 ]
374
alex<agm003438117>
DySc3Zn2
data_[Dy1Sc3Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3666] _cell_length_b [3.3666] _cell_length_c [11.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DySc3Zn2] _chemical_formula_sum '[Dy1 Sc3 Zn2]' _cell_volume [132.3817] _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 [ Dy Dy0 1 0.5000 0.5000 0.5000 1.0 Sc Sc1 2 0.0000 0.0000 0.2864 1.0 Sc Sc2 1 0.0000 0.0000 0.0000 1.0 Zn Zn3 2 0.5000 0.5000 0.1436 1.0 ]
407
alex<agm001196704>
Pr2AlAg
data_[Pr2Al1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3575] _cell_length_b [5.3575] _cell_length_c [3.7501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2AlAg] _chemical_formula_sum '[Pr2 Al1 Ag1]' _cell_volume [107.6388] _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 0.0000 0.5000 0.0000 1.0 Al Al1 1 0.5000 0.5000 0.5000 1.0 Ag Ag2 1 0.0000 0.0000 0.5000 1.0 ]
372
alex<agm001384275>
HfInIrPd
data_[Hf4In4Ir4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5612] _cell_length_b [6.5612] _cell_length_c [6.5612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfInIrPd] _chemical_formula_sum '[Hf4 In4 Ir4 Pd4]' _cell_volume [282.4608] _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 [ Hf Hf0 4 0.2500 0.2500 0.2500 1.0 In In1 4 0.2500 0.2500 0.7500 1.0 Ir Ir2 4 0.0000 0.0000 0.0000 1.0 Pd Pd3 4 0.0000 0.0000 0.5000 1.0 ]
434
alex<agm003191284>
Ba2PAu
data_[Ba6P3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7134] _cell_length_b [4.7134] _cell_length_c [23.4638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2PAu] _chemical_formula_sum '[Ba6 P3 Au3]' _cell_volume [451.4396] _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 [ Ba Ba0 6 0.0000 0.0000 0.2614 1.0 P P1 3 0.0000 0.0000 0.0000 1.0 Au Au2 3 -0.0000 -0.0000 0.5000 1.0 ]
376
alex<agm004858207>
Ho4SnPS2
data_[Ho4Sn1P1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0044] _cell_length_b [4.0209] _cell_length_c [7.0701] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4803] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ho4SnPS2] _chemical_formula_sum '[Ho4 Sn1 P1 S2]' _cell_volume [187.7228] _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 [ Ho Ho0 2 0.2390 0.0000 0.7325 1.0 Ho Ho1 2 0.2514 0.5000 0.2612 1.0 Sn Sn2 1 0.5000 0.5000 0.0000 1.0 P P3 1 0.5000 0.0000 0.5000 1.0 S S4 1 0.0000 0.0000 0.0000 1.0 S S5 1 0.0000 0.5000 0.5000 1.0 ]
502
alex<agm004112621>
LiZnAg
data_[Li2Zn2Ag2] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.2466] _cell_length_b [3.2466] _cell_length_c [8.8323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiZnAg] _chemical_formula_sum '[Li2 Zn2 Ag2]' _cell_volume [93.0963] _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 0.6687 1.0 Zn Zn1 2 0.0000 0.0000 0.3281 1.0 Ag Ag2 2 0.0000 0.0000 0.0032 1.0 ]
370
alex<agm004791534>
Ho4AgRuAu2
data_[Ho12Ag3Ru3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0189] _cell_length_b [5.0189] _cell_length_c [24.5117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho4AgRuAu2] _chemical_formula_sum '[Ho12 Ag3 Ru3 Au6]' _cell_volume [534.7173] _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 [ Ho Ho0 6 0.0000 0.0000 0.1304 1.0 Ho Ho1 6 0.0000 0.0000 0.3814 1.0 Ag Ag2 3 0.0000 0.0000 0.0000 1.0 Ru Ru3 3 -0.0000 -0.0000 0.5000 1.0 Au Au4 6 0.0000 0.0000 0.2540 1.0 ]
475
alex<agm001262152>
PrSF
data_[Pr1S1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1073] _cell_length_b [4.1073] _cell_length_c [3.9807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrSF] _chemical_formula_sum '[Pr1 S1 F1]' _cell_volume [58.1571] _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 1 0.6667 0.3333 0.5000 1.0 S S1 1 0.3333 0.6667 0.0000 1.0 F F2 1 0.0000 0.0000 0.5000 1.0 ]
371
alex<agm001134823>
Tb2HoAg
data_[Tb2Ho1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5759] _cell_length_b [3.5759] _cell_length_c [8.7940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2HoAg] _chemical_formula_sum '[Tb2 Ho1 Ag1]' _cell_volume [112.4522] _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 0.2167 1.0 Ho Ho1 1 0.5000 0.5000 0.5000 1.0 Ag Ag2 1 0.5000 0.5000 0.0000 1.0 ]
372
alex<agm003643655>
Tm5AgPd4
data_[Tm5Ag1Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4390] _cell_length_b [3.4390] _cell_length_c [18.0083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm5AgPd4] _chemical_formula_sum '[Tm5 Ag1 Pd4]' _cell_volume [212.9816] _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 2 0.5000 0.5000 0.1091 1.0 Tm Tm1 2 0.5000 0.5000 0.3034 1.0 Tm Tm2 1 0.5000 0.5000 0.5000 1.0 Ag Ag3 1 0.0000 0.0000 0.0000 1.0 Pd Pd4 2 0.0000 0.0000 0.2034 1.0 Pd Pd5 2 0.0000 0.0000 0.4013 1.0 ]
473
alex<agm004601928>
Y3Ho(ErAs3)2
data_[Y6Ho2Er4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1151] _cell_length_b [12.3205] _cell_length_c [7.1137] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4201] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y3Ho(ErAs3)2] _chemical_formula_sum '[Y6 Ho2 Er4 As12]' _cell_volume [588.1236] _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 4 0.0000 0.1665 0.5000 1.0 Y Y1 2 0.0000 0.5000 0.5000 1.0 Ho Ho2 2 0.0000 0.0000 0.0000 1.0 Er Er3 4 0.0000 0.3333 0.0000 1.0 As As4 8 0.2494 0.1670 0.2474 1.0 As As5 4 0.2486 0.5000 0.2474 1.0 ]
508
alex<agm005138431>
Mg2B2MoRh5
data_[Mg4B4Mo2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6689] _cell_length_b [9.6689] _cell_length_c [2.8851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg2B2MoRh5] _chemical_formula_sum '[Mg4 B4 Mo2 Rh10]' _cell_volume [269.7182] _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 [ Mg Mg0 4 0.1774 0.6774 0.0000 1.0 B B1 4 0.1210 0.3790 0.0000 1.0 Mo Mo2 2 0.0000 0.0000 0.0000 1.0 Rh Rh3 8 0.0714 0.2210 0.5000 1.0 Rh Rh4 2 0.0000 0.5000 0.5000 1.0 ]
472
alex<agm004614996>
Ba2Sr3PrTe6
data_[Ba4Sr6Pr2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.8519] _cell_length_b [4.7681] _cell_length_c [9.6263] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1464] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Sr3PrTe6] _chemical_formula_sum '[Ba4 Sr6 Pr2 Te12]' _cell_volume [932.0025] _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 [ Ba Ba0 4 0.1655 0.0000 0.3326 1.0 Sr Sr1 4 0.1680 0.0000 0.8348 1.0 Sr Sr2 2 0.0000 0.5000 0.5000 1.0 Pr Pr3 2 0.0000 0.5000 0.0000 1.0 Te Te4 4 0.0039 0.0000 0.7626 1.0 Te Te5 4 0.1620 0.5000 0.0713 1.0 Te Te6 4 0.1630 0.5000 0.5925 1.0 ]
539
alex<agm004912491>
NdTl(SnCl4)2
data_[Nd1Tl1Sn2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 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 [6.5271] _cell_length_b [6.9454] _cell_length_c [9.1190] _cell_angle_alpha [86.8627] _cell_angle_beta [87.7916] _cell_angle_gamma [88.4965] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NdTl(SnCl4)2] _chemical_formula_sum '[Nd1 Tl1 Sn2 Cl8]' _cell_volume [412.3524] _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 0.0000 1.0 Tl Tl1 1 0.0000 0.0000 0.5000 1.0 Sn Sn2 2 0.4962 0.4888 0.7469 1.0 Cl Cl3 2 0.2206 0.8182 0.7824 1.0 Cl Cl4 2 0.2495 0.3205 0.9641 1.0 Cl Cl5 2 0.2542 0.8569 0.2175 1.0 Cl Cl6 2 0.2806 0.3618 0.5451 1.0 ]
535
alex<agm003374025>
Zn5Cu5Au2
data_[Zn10Cu10Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4956] _cell_length_b [3.8314] _cell_length_c [8.6018] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0312] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn5Cu5Au2] _chemical_formula_sum '[Zn10 Cu10 Au4]' _cell_volume [337.4793] _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 4 0.1671 0.0000 0.4954 1.0 Zn Zn1 4 0.2471 0.0000 0.2382 1.0 Zn Zn2 2 0.0000 0.0000 0.0000 1.0 Cu Cu3 4 0.0883 0.5000 0.2508 1.0 Cu Cu4 4 0.1588 0.5000 0.0020 1.0 Cu Cu5 2 0.0000 0.5000 0.5000 1.0 Au Au6 4 0.0848 0.0000 0.7504 1.0 ]
511
mp-20024
LaCuSn
data_[La2Cu2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6109] _cell_length_b [4.6109] _cell_length_c [8.2282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaCuSn] _chemical_formula_sum '[La2 Cu2 Sn2]' _cell_volume [151.4971] _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 Cu Cu1 2 0.3333 0.6667 0.2500 1.0 Sn Sn2 2 0.3333 0.6667 0.7500 1.0 ]
372
alex<agm003647601>
PrSc4Hg5
data_[Pr1Sc4Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5757] _cell_length_b [3.5757] _cell_length_c [18.1763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrSc4Hg5] _chemical_formula_sum '[Pr1 Sc4 Hg5]' _cell_volume [232.3964] _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 1 0.0000 0.0000 0.0000 1.0 Sc Sc1 2 0.0000 0.0000 0.2137 1.0 Sc Sc2 2 0.0000 0.0000 0.4048 1.0 Hg Hg3 2 0.5000 0.5000 0.1221 1.0 Hg Hg4 2 0.5000 0.5000 0.3092 1.0 Hg Hg5 1 0.5000 0.5000 0.5000 1.0 ]
473
alex<agm004917687>
MgAl4NiO8
data_[Mg3Al12Ni3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.7472] _cell_length_b [5.7472] _cell_length_c [14.1904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MgAl4NiO8] _chemical_formula_sum '[Mg3 Al12 Ni3 O24]' _cell_volume [405.9164] _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 [ Mg Mg0 3 0.0000 0.0000 0.3776 1.0 Al Al1 9 0.1711 0.3422 0.8326 1.0 Al Al2 3 0.0000 0.0000 0.6206 1.0 Ni Ni3 3 0.0000 0.0000 0.0016 1.0 O O4 9 0.0264 0.5132 0.7613 1.0 O O5 9 0.1723 0.3446 0.5749 1.0 O O6 3 0.0000 0.0000 0.2399 1.0 O O7 3 0.0000 0.0000 0.7542 1.0 ]
574
alex<agm004882206>
CsBe2HgF8
data_[Cs2Be4Hg2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.1678] _cell_length_b [5.6504] _cell_length_c [8.8084] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsBe2HgF8] _chemical_formula_sum '[Cs2 Be4 Hg2 F16]' _cell_volume [401.3151] _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 2 0.0000 0.0000 0.5000 1.0 Be Be1 4 0.0995 0.5000 0.7970 1.0 Hg Hg2 2 0.0000 0.0000 0.0000 1.0 F F3 8 0.0091 0.2721 0.1942 1.0 F F4 4 0.1697 0.5000 0.6497 1.0 F F5 4 0.2293 0.5000 0.9542 1.0 ]
503
alex<agm003169254>
AlRe2Mo
data_[Al2Re4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1516] _cell_length_b [4.3199] _cell_length_c [8.8008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [AlRe2Mo] _chemical_formula_sum '[Al2 Re4 Mo2]' _cell_volume [119.8208] _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 0.0000 0.4982 1.0 Re Re1 2 0.0000 0.0000 0.0005 1.0 Re Re2 2 0.0000 0.5000 0.7466 1.0 Mo Mo3 2 0.0000 0.5000 0.2547 1.0 ]
404
alex<agm005088068>
NaCaCrF6
data_[Na2Ca2Cr2F12] 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 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.6746] _cell_length_b [5.6746] _cell_length_c [9.3506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NaCaCrF6] _chemical_formula_sum '[Na2 Ca2 Cr2 F12]' _cell_volume [260.7605] _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 2 0.0000 0.0000 0.0000 1.0 Ca Ca1 2 0.3333 0.6667 0.7500 1.0 Cr Cr2 2 0.3333 0.6667 0.2500 1.0 F F3 12 0.0431 0.3788 0.1359 1.0 ]
439
alex<agm004855299>
NdY(ErSc2)2
data_[Nd1Y1Er2Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9407] _cell_length_b [4.9407] _cell_length_c [9.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdY(ErSc2)2] _chemical_formula_sum '[Nd1 Y1 Er2 Sc4]' _cell_volume [226.9040] _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 Y Y1 1 0.5000 0.5000 0.0000 1.0 Er Er2 1 0.0000 0.0000 0.0000 1.0 Er Er3 1 0.5000 0.5000 0.5000 1.0 Sc Sc4 4 0.0000 0.5000 0.2491 1.0 ]
471
mp-1221886
MnCd(GaSe2)4
data_[Mn1Cd1Ga4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.8775 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-4] _cell_length_a [5.7959] _cell_length_b [5.7959] _cell_length_c [10.9873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [81] _chemical_formula_structural [MnCd(GaSe2)4] _chemical_formula_sum '[Mn1 Cd1 Ga4 Se8]' _cell_volume [369.0839] _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 [ Mn Mn0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 Ga Ga2 2 0.0000 0.5000 0.2520 1.0 Ga Ga3 1 0.0000 0.0000 0.5000 1.0 Ga Ga4 1 0.5000 0.5000 0.0000 1.0 Se Se5 4 0.2366 0.2480 0.6314 1.0 Se Se6 4 0.2576 0.7247 0.8600 1.0 ]
537
alex<agm003736353>
RbPdCl4
data_[Rb4Pd4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1152] _cell_length_b [18.6612] _cell_length_c [7.0415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbPdCl4] _chemical_formula_sum '[Rb4 Pd4 Cl16]' _cell_volume [672.1588] _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 0.3872 0.7500 1.0 Pd Pd1 4 0.0000 0.0928 0.7500 1.0 Cl Cl2 8 0.0000 0.1811 0.5209 1.0 Cl Cl3 4 0.0000 0.0000 0.0000 1.0 Cl Cl4 4 0.0000 0.4113 0.2500 1.0 ]
440
mp-946
PrIr2
data_[Pr8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7269] _cell_length_b [7.7269] _cell_length_c [7.7269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PrIr2] _chemical_formula_sum '[Pr8 Ir16]' _cell_volume [461.3269] _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 [ Pr Pr0 8 0.0000 0.0000 0.0000 1.0 Ir Ir1 16 0.1250 0.1250 0.6250 1.0 ]
312
alex<agm004805471>
Li2MgHg4Bi
data_[Li6Mg3Hg12Bi3] 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 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9717] _cell_length_b [4.9717] _cell_length_c [25.8971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2MgHg4Bi] _chemical_formula_sum '[Li6 Mg3 Hg12 Bi3]' _cell_volume [554.3628] _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 6 0.0000 0.0000 0.2518 1.0 Mg Mg1 3 -0.0000 -0.0000 0.5000 1.0 Hg Hg2 6 0.0000 0.0000 0.1326 1.0 Hg Hg3 6 0.0000 0.0000 0.3898 1.0 Bi Bi4 3 0.0000 0.0000 0.0000 1.0 ]
475
alex<agm004741436>
LaDy2HoEr2
data_[La2Dy4Ho2Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [6.9352] _cell_length_b [9.8183] _cell_length_c [5.6358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [LaDy2HoEr2] _chemical_formula_sum '[La2 Dy4 Ho2 Er4]' _cell_volume [383.7490] _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 Dy Dy1 4 0.2469 0.3336 0.0000 1.0 Ho Ho2 2 0.0000 0.5000 0.5000 1.0 Er Er3 4 0.2490 0.6671 0.0000 1.0 ]
435
alex<agm004957091>
K2RbErF6
data_[K4Rb2Er2F12] 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 Er 1.2400 1.7500 1.0300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4581] _cell_length_b [6.7749] _cell_length_c [11.1659] _cell_angle_alpha [90.0000] _cell_angle_beta [123.9870] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K2RbErF6] _chemical_formula_sum '[K4 Rb2 Er2 F12]' _cell_volume [405.0830] _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 4 0.2787 0.5458 0.7678 1.0 Rb Rb1 2 0.5000 0.0000 0.0000 1.0 Er Er2 2 0.0000 0.0000 0.5000 1.0 F F3 4 0.0931 0.5843 0.2123 1.0 F F4 4 0.2417 0.2420 0.0894 1.0 F F5 4 0.3206 0.6601 0.0382 1.0 ]
505
alex<agm003647216>
NaDy4Hg5
data_[Na1Dy4Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7094] _cell_length_b [3.7094] _cell_length_c [18.7730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaDy4Hg5] _chemical_formula_sum '[Na1 Dy4 Hg5]' _cell_volume [258.3037] _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 0.0000 0.0000 0.0000 1.0 Dy Dy1 2 0.0000 0.0000 0.2005 1.0 Dy Dy2 2 0.0000 0.0000 0.3999 1.0 Hg Hg3 2 0.5000 0.5000 0.1085 1.0 Hg Hg4 2 0.5000 0.5000 0.3023 1.0 Hg Hg5 1 0.5000 0.5000 0.5000 1.0 ]
473
alex<agm003484590>
Li6MgTl2
data_[Li12Mg2Tl4] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [8.4029] _cell_length_b [8.5519] _cell_length_c [4.6895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Li6MgTl2] _chemical_formula_sum '[Li12 Mg2 Tl4]' _cell_volume [336.9892] _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 0.0104 0.8328 0.0000 1.0 Li Li1 4 0.1605 0.9369 0.5000 1.0 Li Li2 4 0.1816 0.6139 0.5000 1.0 Mg Mg3 2 0.0000 0.5000 0.0000 1.0 Tl Tl4 4 0.1558 0.2741 0.5000 1.0 ]
440
alex<agm004581990>
Na2In2PdO6
data_[Na4In4Pd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6115] _cell_length_b [9.6090] _cell_length_c [5.8412] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7844] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2In2PdO6] _chemical_formula_sum '[Na4 In4 Pd2 O12]' _cell_volume [301.5454] _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 0.1584 0.0000 1.0 In In1 4 0.0000 0.3359 0.5000 1.0 Pd Pd2 2 0.0000 0.0000 0.5000 1.0 O O3 8 0.2125 0.1588 0.6981 1.0 O O4 4 0.2467 0.0000 0.3018 1.0 ]
472
alex<agm005171684>
TbCeGa2Pd5
data_[Tb1Ce1Ga2Pd5] 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 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2413] _cell_length_b [4.2413] _cell_length_c [9.2572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbCeGa2Pd5] _chemical_formula_sum '[Tb1 Ce1 Ga2 Pd5]' _cell_volume [166.5241] _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 0.0000 1.0 Ce Ce1 1 0.0000 0.0000 0.5000 1.0 Ga Ga2 2 0.5000 0.5000 0.1341 1.0 Pd Pd3 4 0.0000 0.5000 0.2791 1.0 Pd Pd4 1 0.5000 0.5000 0.5000 1.0 ]
469
alex<agm004806962>
PrHo(MgTl2)2
data_[Pr3Ho3Mg6Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2966] _cell_length_b [5.2966] _cell_length_c [26.4395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrHo(MgTl2)2] _chemical_formula_sum '[Pr3 Ho3 Mg6 Tl12]' _cell_volume [642.3558] _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 [ Pr Pr0 3 0.0000 0.0000 0.0000 1.0 Ho Ho1 3 -0.0000 -0.0000 0.5000 1.0 Mg Mg2 6 0.0000 0.0000 0.2495 1.0 Tl Tl3 6 0.0000 0.0000 0.1269 1.0 Tl Tl4 6 0.0000 0.0000 0.3789 1.0 ]
477
alex<agm005143805>
Ho2Be2AlRh5
data_[Ho4Be4Al2Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6121] _cell_length_b [9.6121] _cell_length_c [3.2126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho2Be2AlRh5] _chemical_formula_sum '[Ho4 Be4 Al2 Rh10]' _cell_volume [296.8184] _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 0.1764 0.6764 0.0000 1.0 Be Be1 4 0.1226 0.3774 0.0000 1.0 Al Al2 2 0.0000 0.0000 0.0000 1.0 Rh Rh3 8 0.0665 0.2105 0.5000 1.0 Rh Rh4 2 0.0000 0.5000 0.5000 1.0 ]
472
alex<agm003439119>
CaCe2Tl3
data_[Ca1Ce2Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5489] _cell_length_b [3.5489] _cell_length_c [12.9278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCe2Tl3] _chemical_formula_sum '[Ca1 Ce2 Tl3]' _cell_volume [162.8170] _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 0.5000 0.5000 0.5000 1.0 Ce Ce1 2 0.5000 0.5000 0.1688 1.0 Tl Tl2 2 0.0000 0.0000 0.3361 1.0 Tl Tl3 1 0.0000 0.0000 0.0000 1.0 ]
407
alex<agm002156601>
Li2YbGeO4
data_[Li4Yb2Ge2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Yb 1.1000 1.7500 1.0840 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.1510] _cell_length_b [5.1510] _cell_length_c [6.5091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Li2YbGeO4] _chemical_formula_sum '[Li4 Yb2 Ge2 O8]' _cell_volume [172.7083] _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 0.5000 0.2500 1.0 Yb Yb1 2 0.0000 0.0000 0.0000 1.0 Ge Ge2 2 0.0000 0.0000 0.5000 1.0 O O3 8 0.2041 0.2041 0.6509 1.0 ]
436
alex<agm005102529>
NaGe2Pt
data_[Na3Ge6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2102] _cell_length_b [4.2102] _cell_length_c [16.2677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaGe2Pt] _chemical_formula_sum '[Na3 Ge6 Pt3]' _cell_volume [249.7307] _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 0.5076 1.0 Ge Ge1 3 0.0000 0.0000 0.7204 1.0 Ge Ge2 3 0.0000 0.0000 0.9472 1.0 Pt Pt3 3 0.0000 0.0000 0.3248 1.0 ]
407
alex<agm003319225>
Tl7(InPb)2
data_[Tl14In4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.2330] _cell_length_b [9.6000] _cell_length_c [8.0565] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9926] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl7(InPb)2] _chemical_formula_sum '[Tl14 In4 Pb4]' _cell_volume [698.5172] _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 [ Tl Tl0 8 0.1961 0.3010 0.1884 1.0 Tl Tl1 4 0.1684 0.0000 0.4476 1.0 Tl Tl2 2 0.0000 0.0000 0.0000 1.0 In In3 4 0.1148 0.5000 0.8520 1.0 Pb Pb4 4 0.0000 0.3206 0.5000 1.0 ]
443
mp-10184
MgSbPt
data_[Mg4Sb4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3560] _cell_length_b [6.3560] _cell_length_c [6.3560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgSbPt] _chemical_formula_sum '[Mg4 Sb4 Pt4]' _cell_volume [256.7702] _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 [ Mg Mg0 4 0.0000 0.0000 0.5000 1.0 Sb Sb1 4 0.0000 0.0000 0.0000 1.0 Pt Pt2 4 0.2500 0.2500 0.7500 1.0 ]
371
alex<agm003634789>
LiCaCu2
data_[Li2Ca2Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.2972] _cell_length_b [6.3395] _cell_length_c [5.4306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [LiCaCu2] _chemical_formula_sum '[Li2 Ca2 Cu4]' _cell_volume [147.9429] _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 0.3205 1.0 Ca Ca1 2 0.0000 0.5000 0.1409 1.0 Cu Cu2 4 0.0000 0.2981 0.6213 1.0 ]
371
alex<agm003368594>
Al2Bi5O12
data_[Al4Bi10O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5514] _cell_length_b [6.0296] _cell_length_c [7.1253] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6582] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Al2Bi5O12] _chemical_formula_sum '[Al4 Bi10 O24]' _cell_volume [516.6120] _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 4 0.0000 0.2368 0.0000 1.0 Bi Bi1 4 0.1804 0.5000 0.3473 1.0 Bi Bi2 4 0.1873 0.5000 0.8422 1.0 Bi Bi3 2 0.0000 0.0000 0.5000 1.0 O O4 8 0.1341 0.2383 0.5672 1.0 O O5 8 0.1587 0.2659 0.0811 1.0 O O6 4 0.0005 0.5000 0.8228 1.0 O O7 4 0.0006 0.0000 0.1815 1.0 ]
545
alex<agm004675921>
La3Be2AlPt9
data_[La3Be2Al1Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8879] _cell_length_b [5.8879] _cell_length_c [9.4723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La3Be2AlPt9] _chemical_formula_sum '[La3 Be2 Al1 Pt9]' _cell_volume [284.3823] _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 0.3333 0.6667 0.3585 1.0 La La1 1 0.0000 0.0000 0.0000 1.0 Be Be2 2 0.3333 0.6667 0.8468 1.0 Al Al3 1 0.0000 0.0000 0.5000 1.0 Pt Pt4 6 0.1639 0.3278 0.6983 1.0 Pt Pt5 3 0.0000 0.5000 0.0000 1.0 ]
504
alex<agm001335412>
LiErSnIr
data_[Li4Er4Sn4Ir4] 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 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6655] _cell_length_b [6.6655] _cell_length_c [6.6655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiErSnIr] _chemical_formula_sum '[Li4 Er4 Sn4 Ir4]' _cell_volume [296.1394] _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 0.5000 1.0 Er Er1 4 0.2500 0.2500 0.7500 1.0 Sn Sn2 4 0.2500 0.2500 0.2500 1.0 Ir Ir3 4 0.0000 0.0000 0.0000 1.0 ]
434
alex<agm003160103>
TaWC
data_[Ta1W1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0980] _cell_length_b [3.0980] _cell_length_c [4.8057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TaWC] _chemical_formula_sum '[Ta1 W1 C1]' _cell_volume [39.9436] _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 [ Ta Ta0 1 0.6667 0.3333 0.7450 1.0 W W1 1 0.3333 0.6667 0.2493 1.0 C C2 1 0.0000 0.0000 0.0056 1.0 ]
371
alex<agm003677595>
Er5ScTl6
data_[Er10Sc2Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1035] _cell_length_b [8.1937] _cell_length_c [15.1580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Er5ScTl6] _chemical_formula_sum '[Er10 Sc2 Tl12]' _cell_volume [633.8538] _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 [ Er Er0 4 0.0000 0.0000 0.3326 1.0 Er Er1 4 0.0000 0.5000 0.3361 1.0 Er Er2 2 0.0000 0.5000 0.0000 1.0 Sc Sc3 2 0.0000 0.0000 0.0000 1.0 Tl Tl4 8 0.0000 0.2483 0.8348 1.0 Tl Tl5 4 0.0000 0.2530 0.5000 1.0 ]
476
alex<agm002381457>
Sc3Rh2Pb3
data_[Sc3Rh2Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6837] _cell_length_b [7.6837] _cell_length_c [3.3348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Sc3Rh2Pb3] _chemical_formula_sum '[Sc3 Rh2 Pb3]' _cell_volume [170.5091] _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 [ Sc Sc0 3 0.0000 0.4097 0.5000 1.0 Rh Rh1 2 0.3333 0.6667 0.0000 1.0 Pb Pb2 3 0.0000 0.7499 0.0000 1.0 ]
375
alex<agm004980095>
LiMg2TlCl6
data_[Li4Mg8Tl4Cl24] 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 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.4355] _cell_length_b [13.4286] _cell_length_c [7.5668] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4869] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiMg2TlCl6] _chemical_formula_sum '[Li4 Mg8 Tl4 Cl24]' _cell_volume [1270.3245] _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 0.2047 0.7500 1.0 Mg Mg1 8 0.1889 0.4220 0.1822 1.0 Tl Tl2 4 0.0000 0.1211 0.2500 1.0 Cl Cl3 8 0.1092 0.2715 0.0483 1.0 Cl Cl4 8 0.1224 0.0840 0.6940 1.0 Cl Cl5 8 0.1385 0.4478 0.4526 1.0 ]
507
alex<agm004766444>
K2RbMoS4
data_[K4Rb2Mo2S8] 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 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [8.2188] _cell_length_b [8.2188] _cell_length_c [8.0978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [K2RbMoS4] _chemical_formula_sum '[K4 Rb2 Mo2 S8]' _cell_volume [546.9893] _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 0.0000 1.0 K K1 2 0.0000 0.5000 0.2500 1.0 Rb Rb2 2 0.0000 0.5000 0.7500 1.0 Mo Mo3 2 0.0000 0.0000 0.5000 1.0 S S4 8 0.1519 0.8340 0.3413 1.0 ]
468
alex<agm001619520>
TaHRuRh2
data_[Ta1H1Ru1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9166] _cell_length_b [3.9166] _cell_length_c [4.0101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaHRuRh2] _chemical_formula_sum '[Ta1 H1 Ru1 Rh2]' _cell_volume [61.5161] _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 [ Ta Ta0 1 0.5000 0.5000 0.5000 1.0 H H1 1 0.0000 0.0000 0.0000 1.0 Ru Ru2 1 0.0000 0.0000 0.5000 1.0 Rh Rh3 2 0.0000 0.5000 0.0000 1.0 ]
434
alex<agm004762751>
ScTl2InTe4
data_[Sc2Tl4In2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 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 [8.7306] _cell_length_b [8.7306] _cell_length_c [7.2038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [ScTl2InTe4] _chemical_formula_sum '[Sc2 Tl4 In2 Te8]' _cell_volume [549.0935] _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 [ Sc Sc0 2 0.0000 0.0000 0.0000 1.0 Tl Tl1 4 0.0000 0.5000 0.0000 1.0 In In2 2 0.0000 0.0000 0.5000 1.0 Te Te3 8 0.1773 0.1773 0.7530 1.0 ]
436
alex<agm003307006>
Na2Sn3Pb2
data_[Na4Sn6Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9860] _cell_length_b [4.9470] _cell_length_c [7.4332] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9682] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Sn3Pb2] _chemical_formula_sum '[Na4 Sn6 Pb4]' _cell_volume [403.0056] _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 0.0850 0.0000 0.7158 1.0 Sn Sn1 4 0.1269 0.5000 0.4141 1.0 Sn Sn2 2 0.0000 0.5000 0.0000 1.0 Pb Pb3 4 0.2062 0.0000 0.1674 1.0 ]
407
alex<agm002142863>
MnCl3
data_[Mn6Cl18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.8775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.2098] _cell_length_b [6.2098] _cell_length_c [19.1704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MnCl3] _chemical_formula_sum '[Mn6 Cl18]' _cell_volume [640.2012] _cell_formula_units_Z [6] 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 6 0.0000 0.0000 0.3335 1.0 Cl Cl1 18 0.0001 0.6298 0.9290 1.0 ]
314
alex<agm004618364>
LiTm2Zr3N6
data_[Li2Tm4Zr6N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.2775] _cell_length_b [3.2866] _cell_length_c [6.6326] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0561] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiTm2Zr3N6] _chemical_formula_sum '[Li2 Tm4 Zr6 N12]' _cell_volume [301.9126] _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 0.5000 0.0000 1.0 Tm Tm1 4 0.1628 0.0000 0.3238 1.0 Zr Zr2 4 0.1607 0.0000 0.8373 1.0 Zr Zr3 2 0.0000 0.5000 0.5000 1.0 N N4 4 0.0038 0.0000 0.7318 1.0 N N5 4 0.1641 0.5000 0.5889 1.0 N N6 4 0.1706 0.5000 0.0770 1.0 ]
539
alex<agm003429805>
KRb2Cl3
data_[K2Rb4Cl6] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6484] _cell_length_b [6.5920] _cell_length_c [13.9645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KRb2Cl3] _chemical_formula_sum '[K2 Rb4 Cl6]' _cell_volume [427.9061] _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 0.0000 0.3321 1.0 K K1 2 0.0000 0.0000 0.0000 1.0 Cl Cl2 4 0.0000 0.5000 0.3408 1.0 Cl Cl3 2 0.0000 0.5000 0.0000 1.0 ]
406
alex<agm004762830>
K2InBiTe4
data_[K4In2Bi2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.8209] _cell_length_b [8.8209] _cell_length_c [7.6899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [K2InBiTe4] _chemical_formula_sum '[K4 In2 Bi2 Te8]' _cell_volume [598.3318] _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 4 0.0000 0.5000 0.0000 1.0 In In1 2 0.0000 0.0000 0.5000 1.0 Bi Bi2 2 0.0000 0.0000 0.0000 1.0 Te Te3 8 0.1814 0.1814 0.7309 1.0 ]
436
alex<agm003312950>
Nd2Sm3Al2
data_[Nd6Sm9Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4081] _cell_length_b [5.4081] _cell_length_c [24.2277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2Sm3Al2] _chemical_formula_sum '[Nd6 Sm9 Al6]' _cell_volume [613.6669] _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 [ Nd Nd0 6 0.0000 0.0000 0.0860 1.0 Sm Sm1 6 0.0000 0.0000 0.3473 1.0 Sm Sm2 3 -0.0000 -0.0000 0.5000 1.0 Al Al3 6 0.0000 0.0000 0.2199 1.0 ]
411
alex<agm001036304>
LiGaNi
data_[Li4Ga4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7280] _cell_length_b [3.7184] _cell_length_c [5.3594] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2051] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiGaNi] _chemical_formula_sum '[Li4 Ga4 Ni4]' _cell_volume [151.0694] _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 0.1767 0.5000 0.5899 1.0 Ga Ga1 4 0.0170 0.0000 0.7678 1.0 Ni Ni2 4 0.1597 0.5000 0.0836 1.0 ]
371
alex<agm001265777>
EuHI
data_[Eu1H1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.1698] _cell_length_b [4.1698] _cell_length_c [4.8061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [EuHI] _chemical_formula_sum '[Eu1 H1 I1]' _cell_volume [72.3691] _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 [ Eu Eu0 1 0.0000 0.0000 0.5000 1.0 H H1 1 0.3333 0.6667 0.5000 1.0 I I2 1 0.6667 0.3333 0.0000 1.0 ]
371
alex<agm003712617>
TbGa3Pd
data_[Tb4Ga12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3116] _cell_length_b [4.2630] _cell_length_c [10.8198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbGa3Pd] _chemical_formula_sum '[Tb4 Ga12 Pd4]' _cell_volume [383.3710] _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 0.1950 0.2500 0.9842 1.0 Ga Ga1 4 0.0726 0.2500 0.4054 1.0 Ga Ga2 4 0.1088 0.7500 0.1832 1.0 Ga Ga3 4 0.1325 0.7500 0.7900 1.0 Pd Pd4 4 0.0931 0.2500 0.6455 1.0 ]
440
alex<agm004559544>
Na2Li2CeSe4
data_[Na4Li4Ce2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3848] _cell_length_b [4.2179] _cell_length_c [7.6555] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5998] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Li2CeSe4] _chemical_formula_sum '[Na4 Li4 Ce2 Se8]' _cell_volume [444.2000] _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 0.1510 0.0000 0.5438 1.0 Li Li1 4 0.1806 0.5000 0.9826 1.0 Ce Ce2 2 0.0000 0.0000 0.0000 1.0 Se Se3 4 0.0005 0.5000 0.2558 1.0 Se Se4 4 0.2102 0.0000 0.1954 1.0 ]
471
alex<agm003198375>
Zn2Ni
data_[Zn2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1856] _cell_length_b [4.1856] _cell_length_c [2.6127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2Ni] _chemical_formula_sum '[Zn2 Ni1]' _cell_volume [45.7708] _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 [ Zn Zn0 2 0.0000 0.5000 0.0000 1.0 Ni Ni1 1 0.0000 0.0000 0.5000 1.0 ]
308
alex<agm005207748>
CaHoGaPd
data_[Ca2Ho2Ga2Pd2] 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 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.4283] _cell_length_b [3.8459] _cell_length_c [11.1737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CaHoGaPd] _chemical_formula_sum '[Ca2 Ho2 Ga2 Pd2]' _cell_volume [190.2976] _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 0.1467 1.0 Ho Ho1 2 0.5000 0.0000 0.8578 1.0 Ga Ga2 2 0.5000 0.0000 0.5698 1.0 Pd Pd3 2 0.0000 0.0000 0.4257 1.0 ]
434
alex<agm001102891>
Dy3SbC
data_[Dy3Sb1C1] 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 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8724] _cell_length_b [4.8724] _cell_length_c [4.8724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Dy3SbC] _chemical_formula_sum '[Dy3 Sb1 C1]' _cell_volume [115.6712] _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 [ Dy Dy0 3 0.0000 0.0000 0.5000 1.0 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 C C2 1 0.0000 0.0000 0.0000 1.0 ]
372
alex<agm002142833>
KPbCl3
data_[K1Pb1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.7988] _cell_length_b [5.6245] _cell_length_c [5.8020] _cell_angle_alpha [90.0000] _cell_angle_beta [97.1412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [KPbCl3] _chemical_formula_sum '[K1 Pb1 Cl3]' _cell_volume [187.7646] _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 [ K K0 1 0.8640 0.0000 0.0847 1.0 Pb Pb1 1 0.5180 0.5000 0.4957 1.0 Cl Cl2 1 0.0388 0.5000 0.3988 1.0 Cl Cl3 1 0.5253 0.5000 0.9883 1.0 Cl Cl4 1 0.6139 0.0000 0.5425 1.0 ]
436
alex<agm002169213>
HgAuO2
data_[Hg4Au4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6212] _cell_length_b [12.1976] _cell_length_c [3.1694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [HgAuO2] _chemical_formula_sum '[Hg4 Au4 O8]' _cell_volume [255.9679] _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 [ Hg Hg0 4 0.2500 0.2500 0.5000 1.0 Au Au1 2 0.0000 0.0000 0.0000 1.0 Au Au2 2 0.0000 0.5000 0.0000 1.0 O O3 4 0.0000 0.1695 0.0000 1.0 O O4 4 0.0000 0.3930 0.5000 1.0 ]
438
alex<agm004648261>
Ca3La(CeAs3)2
data_[Ca6La2Ce4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4697] _cell_length_b [12.9409] _cell_length_c [7.2629] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1565] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3La(CeAs3)2] _chemical_formula_sum '[Ca6 La2 Ce4 As12]' _cell_volume [659.0773] _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 4 0.0000 0.1640 0.5000 1.0 Ca Ca1 2 0.0000 0.5000 0.5000 1.0 La La2 2 0.0000 0.0000 0.0000 1.0 Ce Ce3 4 0.0000 0.3333 0.0000 1.0 As As4 8 0.2485 0.3281 0.7617 1.0 As As5 4 0.2358 0.5000 0.2385 1.0 ]
508
alex<agm001939834>
BaNiSn2
data_[Ba3Ni3Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4354] _cell_length_b [4.4354] _cell_length_c [19.6373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaNiSn2] _chemical_formula_sum '[Ba3 Ni3 Sn6]' _cell_volume [334.5680] _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 [ Ba Ba0 3 -0.0000 -0.0000 0.5000 1.0 Ni Ni1 3 0.0000 0.0000 0.0000 1.0 Sn Sn2 6 0.0000 0.0000 0.2895 1.0 ]
376
alex<agm003649507>
SmHo5Mg4
data_[Sm1Ho5Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7369] _cell_length_b [3.7369] _cell_length_c [20.0759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmHo5Mg4] _chemical_formula_sum '[Sm1 Ho5 Mg4]' _cell_volume [280.3428] _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 0.0000 0.0000 0.0000 1.0 Ho Ho1 2 0.5000 0.5000 0.1206 1.0 Ho Ho2 2 0.5000 0.5000 0.3114 1.0 Ho Ho3 1 0.5000 0.5000 0.5000 1.0 Mg Mg4 2 0.0000 0.0000 0.2168 1.0 Mg Mg5 2 0.0000 0.0000 0.4050 1.0 ]
473
alex<agm004647926>
Dy2Tm(ScAs2)3
data_[Dy4Tm2Sc6As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9261] _cell_length_b [11.9958] _cell_length_c [6.9078] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4143] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2Tm(ScAs2)3] _chemical_formula_sum '[Dy4 Tm2 Sc6 As12]' _cell_volume [541.2963] _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 0.3335 0.0000 1.0 Tm Tm1 2 0.0000 0.0000 0.0000 1.0 Sc Sc2 4 0.0000 0.1673 0.5000 1.0 Sc Sc3 2 0.0000 0.5000 0.5000 1.0 As As4 8 0.2465 0.3343 0.7362 1.0 As As5 4 0.2432 0.0000 0.7358 1.0 ]
508
alex<agm005159527>
Sr2InSbS5
data_[Sr8In4Sb4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0728] _cell_length_b [17.9261] _cell_length_c [12.4957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sr2InSbS5] _chemical_formula_sum '[Sr8 In4 Sb4 S20]' _cell_volume [912.3060] _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 [ Sr Sr0 4 0.0000 0.1107 0.6821 1.0 Sr Sr1 4 0.0000 0.1292 0.3075 1.0 In In2 4 0.0000 0.4429 0.4470 1.0 Sb Sb3 4 0.0000 0.2187 0.0221 1.0 S S4 4 0.0000 0.0439 0.0612 1.0 S S5 4 0.0000 0.2799 0.6678 1.0 S S6 4 0.0000 0.3126 0.3639 1.0 S S7 4 0.0000 0.3579 0.9989 1.0 S S8 4 0.0000 0.4948 0.7734 1.0 ]
604
alex<agm003348059>
Ba6Sb3H2
data_[Ba12Sb6H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4168] _cell_length_b [5.4168] _cell_length_c [27.8317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba6Sb3H2] _chemical_formula_sum '[Ba12 Sb6 H4]' _cell_volume [816.6230] _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 [ Ba Ba0 8 0.0000 0.5000 0.0808 1.0 Ba Ba1 4 0.0000 0.0000 0.2979 1.0 Sb Sb2 4 0.0000 0.0000 0.1718 1.0 Sb Sb3 2 0.0000 0.0000 0.0000 1.0 H H4 4 0.0000 0.0000 0.4004 1.0 ]
443
alex<agm003483572>
Rb(Cd3Sn)2
data_[Rb1Cd6Sn2] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8267] _cell_length_b [4.8267] _cell_length_c [10.5990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb(Cd3Sn)2] _chemical_formula_sum '[Rb1 Cd6 Sn2]' _cell_volume [246.9251] _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 Cd Cd1 4 0.0000 0.5000 0.3098 1.0 Cd Cd2 1 0.0000 0.0000 0.5000 1.0 Cd Cd3 1 0.5000 0.5000 0.5000 1.0 Sn Sn4 2 0.5000 0.5000 0.1443 1.0 ]
442
mp-2457
Tb2O3
data_[Tb12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.1349] _cell_length_b [3.5349] _cell_length_c [8.7174] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3244] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2O3] _chemical_formula_sum '[Tb12 O18]' _cell_volume [428.5114] _cell_formula_units_Z [6] 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 0.0324 0.0000 0.8133 1.0 Tb Tb1 4 0.1350 0.5000 0.4881 1.0 Tb Tb2 4 0.1912 0.5000 0.1373 1.0 O O3 4 0.0287 0.5000 0.6567 1.0 O O4 4 0.1280 0.0000 0.2825 1.0 O O5 4 0.1749 0.0000 0.9702 1.0 O O6 4 0.2058 0.0000 0.6234 1.0 O O7 2 0.0000 0.5000 0.0000 1.0 ]
513
alex<agm003647525>
Sc5Co4Hg
data_[Sc5Co4Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1744] _cell_length_b [3.1744] _cell_length_c [16.7993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc5Co4Hg] _chemical_formula_sum '[Sc5 Co4 Hg1]' _cell_volume [169.2836] _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 [ Sc Sc0 2 0.5000 0.5000 0.1286 1.0 Sc Sc1 2 0.5000 0.5000 0.3138 1.0 Sc Sc2 1 0.5000 0.5000 0.5000 1.0 Co Co3 2 0.0000 0.0000 0.2178 1.0 Co Co4 2 0.0000 0.0000 0.4068 1.0 Hg Hg5 1 0.0000 0.0000 0.0000 1.0 ]
473
alex<agm003384628>
Ce4Sm3S8
data_[Ce8Sm6S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3298] _cell_length_b [11.3269] _cell_length_c [8.0112] _cell_angle_alpha [90.0000] _cell_angle_beta [134.8901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce4Sm3S8] _chemical_formula_sum '[Ce8 Sm6 S16]' _cell_volume [728.3622] _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 [ Ce Ce0 4 0.2500 0.2500 0.5000 1.0 Ce Ce1 2 0.0000 0.0000 0.0000 1.0 Ce Ce2 2 0.0000 0.5000 0.5000 1.0 Sm Sm3 4 0.2500 0.2500 0.0000 1.0 Sm Sm4 2 0.0000 0.0000 0.5000 1.0 S S5 4 0.0000 0.2491 0.5000 1.0 S S6 4 0.0000 0.2502 0.0000 1.0 S S7 4 0.2495 0.0000 0.5014 1.0 S S8 4 0.2499 0.0000 0.9989 1.0 ]
576
alex<agm003400135>
Hf2SeN2
data_[Hf4Se2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5837] _cell_length_b [4.1362] _cell_length_c [11.9241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Hf2SeN2] _chemical_formula_sum '[Hf4 Se2 N4]' _cell_volume [176.7499] _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 [ Hf Hf0 4 0.0000 0.5000 0.3219 1.0 Se Se1 2 0.0000 0.0000 0.0000 1.0 N N2 4 0.0000 0.0000 0.2749 1.0 ]
373
alex<agm002213804>
ZrGaAu
data_[Zr2Ga2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5055] _cell_length_b [4.5055] _cell_length_c [6.3440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrGaAu] _chemical_formula_sum '[Zr2 Ga2 Au2]' _cell_volume [111.5274] _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 [ Zr Zr0 2 0.0000 0.0000 0.0000 1.0 Ga Ga1 2 0.3333 0.6667 0.2500 1.0 Au Au2 2 0.3333 0.6667 0.7500 1.0 ]
372
alex<agm005073697>
RbSrPrCl6
data_[Rb2Sr2Pr2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.5579] _cell_length_b [7.5579] _cell_length_c [13.8757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbSrPrCl6] _chemical_formula_sum '[Rb2 Sr2 Pr2 Cl12]' _cell_volume [686.4198] _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 Sr Sr1 2 0.3333 0.6667 0.2500 1.0 Pr Pr2 2 0.3333 0.6667 0.7500 1.0 Cl Cl3 12 0.0135 0.3769 0.6382 1.0 ]
440
alex<agm002179537>
Pd3Pb
data_[Pd12Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5388] _cell_length_b [6.5388] _cell_length_c [6.5388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pd3Pb] _chemical_formula_sum '[Pd12 Pb4]' _cell_volume [279.5718] _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 [ Pd Pd0 8 0.2500 0.2500 0.2500 1.0 Pd Pd1 4 0.0000 0.0000 0.0000 1.0 Pb Pb2 4 0.0000 0.0000 0.5000 1.0 ]
344
alex<agm003530177>
Ho(MgAg4)2
data_[Ho2Mg4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.9392] _cell_length_b [4.3078] _cell_length_c [6.8090] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8370] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho(MgAg4)2] _chemical_formula_sum '[Ho2 Mg4 Ag16]' _cell_volume [417.1335] _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 2 0.0000 0.5000 0.0000 1.0 Mg Mg1 4 0.2252 0.0000 0.6504 1.0 Ag Ag2 4 0.0445 0.0000 0.7230 1.0 Ag Ag3 4 0.0968 0.5000 0.4658 1.0 Ag Ag4 4 0.1425 0.0000 0.2006 1.0 Ag Ag5 4 0.1843 0.5000 0.9099 1.0 ]
477
alex<agm001345199>
HoMgCuHg
data_[Ho4Mg4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8951] _cell_length_b [6.8951] _cell_length_c [6.8951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoMgCuHg] _chemical_formula_sum '[Ho4 Mg4 Cu4 Hg4]' _cell_volume [327.8095] _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 [ Ho Ho0 4 0.0000 0.0000 0.0000 1.0 Mg Mg1 4 0.0000 0.0000 0.5000 1.0 Cu Cu2 4 0.2500 0.2500 0.2500 1.0 Hg Hg3 4 0.2500 0.2500 0.7500 1.0 ]
434
alex<agm003729211>
SmErGa3
data_[Sm4Er4Ga12] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2510] _cell_length_b [25.5084] _cell_length_c [4.1860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmErGa3] _chemical_formula_sum '[Sm4 Er4 Ga12]' _cell_volume [453.9094] _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 0.0735 0.2500 1.0 Er Er1 4 0.0000 0.2040 0.7500 1.0 Ga Ga2 4 0.0000 0.3225 0.7500 1.0 Ga Ga3 4 0.0000 0.3792 0.2500 1.0 Ga Ga4 4 0.0000 0.4758 0.2500 1.0 ]
440
mp-1181839
Cs4Sr(SnSe3)3
data_[Cs12Sr3Sn9Se27] 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 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [14.9247] _cell_length_b [14.9247] _cell_length_c [9.9210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Cs4Sr(SnSe3)3] _chemical_formula_sum '[Cs12 Sr3 Sn9 Se27]' _cell_volume [1913.7951] _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 [ Cs Cs0 9 0.0090 0.4490 0.1767 1.0 Cs Cs1 3 0.0000 0.0000 0.8601 1.0 Sr Sr2 3 0.0000 0.0000 0.3162 1.0 Sn Sn3 9 0.0133 0.5705 0.7742 1.0 Se Se4 9 0.0237 0.5955 0.5133 1.0 Se Se5 9 0.0339 0.1947 0.1463 1.0 Se Se6 9 0.1716 0.1145 0.5408 1.0 ]
546
alex<agm001297497>
TmSnPdPt
data_[Tm4Sn4Pd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7579] _cell_length_b [6.7579] _cell_length_c [6.7579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmSnPdPt] _chemical_formula_sum '[Tm4 Sn4 Pd4 Pt4]' _cell_volume [308.6306] _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 Sn Sn1 4 0.0000 0.0000 0.5000 1.0 Pd Pd2 4 0.2500 0.2500 0.2500 1.0 Pt Pt3 4 0.2500 0.2500 0.7500 1.0 ]
434
alex<agm002368024>
Ba3Al
data_[Ba12Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5021] _cell_length_b [15.9184] _cell_length_c [11.0716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ba3Al] _chemical_formula_sum '[Ba12 Al4]' _cell_volume [793.4663] _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 0.0000 0.1471 0.5626 1.0 Ba Ba1 4 0.0000 0.4328 0.7500 1.0 Al Al2 4 0.0000 0.2357 0.2500 1.0 ]
345
alex<agm004750612>
K2AgSnAu2
data_[K8Ag4Sn4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.5721] _cell_length_b [13.7294] _cell_length_c [7.1982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K2AgSnAu2] _chemical_formula_sum '[K8 Ag4 Sn4 Au8]' _cell_volume [748.3246] _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 8 0.2019 0.3198 0.5000 1.0 Ag Ag1 4 0.0000 0.5000 0.2500 1.0 Sn Sn2 4 0.0000 0.0000 0.2500 1.0 Au Au3 8 0.2463 0.9279 0.0000 1.0 ]
436
alex<agm003303657>
Cs2K3Rb2
data_[Cs4K6Rb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9701] _cell_length_b [5.3870] _cell_length_c [14.5900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9722] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2K3Rb2] _chemical_formula_sum '[Cs4 K6 Rb4]' _cell_volume [1255.0164] _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 0.0870 0.5000 0.2741 1.0 Rb Rb1 4 0.1423 0.0000 0.5878 1.0 K K2 4 0.1978 0.5000 0.8802 1.0 K K3 2 0.0000 0.0000 0.0000 1.0 ]
409
alex<agm005054529>
CsVPbS4
data_[Cs2V2Pb2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8782] _cell_length_b [7.0232] _cell_length_c [9.3632] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1398] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsVPbS4] _chemical_formula_sum '[Cs2 V2 Pb2 S8]' _cell_volume [432.2193] _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 2 0.2725 0.2500 0.0676 1.0 V V1 2 0.2078 0.7500 0.3282 1.0 Pb Pb2 2 0.2428 0.2500 0.5535 1.0 S S3 4 0.0075 0.5048 0.2942 1.0 S S4 2 0.3947 0.7500 0.1784 1.0 S S5 2 0.4005 0.7500 0.5546 1.0 ]
501
alex<agm002180668>
Cd2Rh
data_[Cd2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5995] _cell_length_b [4.5995] _cell_length_c [3.0681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2Rh] _chemical_formula_sum '[Cd2 Rh1]' _cell_volume [64.9079] _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 [ Cd Cd0 2 0.0000 0.5000 0.5000 1.0 Rh Rh1 1 0.0000 0.0000 0.0000 1.0 ]
308
mp-1221088
NaCe2Se3
data_[Na2Ce4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2293] _cell_length_b [5.9792] _cell_length_c [12.8871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaCe2Se3] _chemical_formula_sum '[Na2 Ce4 Se6]' _cell_volume [325.8865] _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 2 0.0000 0.0000 0.0000 1.0 Ce Ce1 4 0.0000 0.0000 0.3351 1.0 Se Se2 4 0.0000 0.5000 0.3298 1.0 Se Se3 2 0.0000 0.5000 0.0000 1.0 ]
406
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