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agm004357651
LaPPb2
data_[La2P2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9497] _cell_length_b [6.0608] _cell_length_c [9.6072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaPPb2] _chemical_formula_sum '[La2 P2 Pb4]' _cell_volume [229.9773] _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 0.5000 0.0000 1 P P1 2 0.0000 0.5000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.2924 1 ]
agm001928606
La2OY
data_[La6Y3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6710] _cell_length_b [3.6710] _cell_length_c [28.5824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2YO] _chemical_formula_sum '[La6 Y3 O3]' _cell_volume [333.5836] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.1175 1 Y Y1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]
agm004364694
AgBaRh2
data_[Ba3Ag3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6218] _cell_length_b [4.6218] _cell_length_c [16.4660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BaAgRh2] _chemical_formula_sum '[Ba3 Ag3 Rh6]' _cell_volume [304.6031] _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 0.0000 1 Ag Ag1 3 -0.0000 -0.0000 0.5000 1 Rh Rh2 6 0.0000 0.0000 0.1802 1 ]
agm001526488
BrCdNbO2
data_[Nb1Cd1Br1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2224] _cell_length_b [4.2224] _cell_length_c [5.0386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbCdBrO2] _chemical_formula_sum '[Nb1 Cd1 Br1 O2]' _cell_volume [89.8306] _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 [ Nb Nb0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm003067962
H3LiNi
data_[Li4Ni4H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1070] _cell_length_b [2.6883] _cell_length_c [5.5193] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiNiH3] _chemical_formula_sum '[Li4 Ni4 H12]' _cell_volume [146.6273] _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 0.1216 0.0000 0.8788 1 Ni Ni1 4 0.1522 0.5000 0.3470 1 H H2 4 0.0677 0.0000 0.2374 1 H H3 4 0.1766 0.0000 0.5466 1 H H4 4 0.1869 0.5000 0.0821 1 ]
agm003523206
Br8In2Sm
data_[Sm2In4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.5282] _cell_length_b [9.1401] _cell_length_c [7.1717] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3240] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm(InBr4)2] _chemical_formula_sum '[Sm2 In4 Br16]' _cell_volume [942.2917] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 In In1 4 0.1860 0.0000 0.6388 1 Br Br2 8 0.0838 0.2107 0.7757 1 Br Br3 4 0.1422 0.5000 0.2343 1 Br Br4 4 0.1732 0.0000 0.2579 1 ]
agm004450791
TlZr
data_[Zr8Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.1782] _cell_length_b [9.1782] _cell_length_c [9.1782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [ZrTl] _chemical_formula_sum '[Zr8 Tl8]' _cell_volume [773.1623] _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 [ Zr Zr0 8 0.1137 0.1137 0.1137 1 Tl Tl1 8 0.1991 0.1991 0.8009 1 ]
agm003463901
Cl4LaLi2
data_[Li8La4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.2954] _cell_length_b [8.1703] _cell_length_c [11.5222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Li2LaCl4] _chemical_formula_sum '[Li8 La4 Cl16]' _cell_volume [686.7924] _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 Li Li1 4 0.0000 0.2500 0.1290 1 La La2 4 0.2500 0.2500 0.7500 1 Cl Cl3 8 0.0000 0.0270 0.2707 1 Cl Cl4 8 0.2395 0.2500 0.5020 1 ]
oqmd-6747567
As3Mg2PSi2
data_[Mg4Si4As6P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [12.1077] _cell_length_b [5.9303] _cell_length_c [5.8899] _cell_angle_alpha [90.0000] _cell_angle_beta [118.4236] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Mg2Si2As3P] _chemical_formula_sum '[Mg4 Si4 As6 P2]' _cell_volume [371.9258] _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 0.1208 0.8829 0.3640 1 Si Si1 4 0.1227 0.3688 0.8790 1 As As2 4 0.2498 0.6227 0.2163 1 As As3 2 0.0000 0.5858 0.5000 1 P P4 2 0.0000 0.1655 0.0000 1 ]
agm004556593
Bi2Mg2SbSr2
data_[Sr4Mg4Bi4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.2035] _cell_length_b [4.8161] _cell_length_c [8.6190] _cell_angle_alpha [90.0000] _cell_angle_beta [125.9722] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Mg2Bi2Sb] _chemical_formula_sum '[Sr4 Mg4 Bi4 Sb2]' _cell_volume [477.1543] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0604 0.5000 0.8110 1 Mg Mg1 4 0.2153 0.0000 0.3494 1 Bi Bi2 4 0.1579 0.0000 0.6390 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 ]
agm005008613
AgCd2InNa
data_[Na4Cd8In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8076] _cell_length_b [10.8217] _cell_length_c [9.0931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaCd2InAg] _chemical_formula_sum '[Na4 Cd8 In4 Ag4]' _cell_volume [473.0879] _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 [ Na Na0 4 0.0000 0.4358 0.2500 1 Cd Cd1 8 0.0000 0.2884 0.5820 1 In In2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.0000 0.1556 0.2500 1 ]
agm004939196
K2S6TaU
data_[K2U1Ta1S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [7.0463] _cell_length_b [7.0463] _cell_length_c [5.2357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [K2UTaS6] _chemical_formula_sum '[K2 U1 Ta1 S6]' _cell_volume [259.9551] _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 2 0.0000 0.5000 0.1456 1 U U1 1 0.5000 0.5000 0.6489 1 Ta Ta2 1 0.0000 0.0000 0.5718 1 S S3 4 0.2403 0.2403 0.6580 1 S S4 1 0.0000 0.0000 0.1475 1 S S5 1 0.5000 0.5000 0.1551 1 ]
agm005491835
AlTl3
data_[Al2Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.0999] _cell_length_b [6.0999] _cell_length_c [6.0999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [AlTl3] _chemical_formula_sum '[Al2 Tl6]' _cell_volume [226.9696] _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 0.0000 1 Tl Tl1 6 0.0000 0.2500 0.5000 1 ]
agm005068046
Cl5MnTlZn
data_[Mn4Tl4Zn4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.8171] _cell_length_b [11.6655] _cell_length_c [9.2736] _cell_angle_alpha [90.0000] _cell_angle_beta [112.9059] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MnTlZnCl5] _chemical_formula_sum '[Mn4 Tl4 Zn4 Cl20]' _cell_volume [878.6351] _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 [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.3395 0.7500 1 Zn Zn2 4 0.0000 0.3133 0.2500 1 Cl Cl3 8 0.1061 0.2025 0.1063 1 Cl Cl4 8 0.1934 0.4292 0.4311 1 Cl Cl5 4 0.0000 0.0671 0.7500 1 ]
oqmd-2009428
AsLi4O6Ti
data_[Li8Ti2As2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.0893] _cell_length_b [8.7961] _cell_length_c [5.0570] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9059] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Li4TiAsO6] _chemical_formula_sum '[Li8 Ti2 As2 O12]' _cell_volume [212.8599] _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 0.3404 0.5000 1 Li Li1 2 0.0000 0.4999 0.0000 1 Li Li2 2 0.0000 0.6620 0.5000 1 Li Li3 2 0.0000 0.9969 0.5000 1 Ti Ti4 2 0.0000 0.1675 0.0000 1 As As5 2 0.0000 0.8323 0.0000 1 O O6 4 0.2228 0.9960 0.2328 1 O O7 4 0.2390 0.8249 0.7727 1 O O8 4 0.2482 0.6796 0.2300 1 ]
agm005203944
AcCeSTe
data_[Ac2Ce2Te2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.8979] _cell_length_b [4.8979] _cell_length_c [10.8471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcCeTeS] _chemical_formula_sum '[Ac2 Ce2 Te2 S2]' _cell_volume [260.2173] _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 [ Ac Ac0 2 0.0000 0.5000 0.8566 1 Ce Ce1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.3009 1 S S3 2 0.0000 0.0000 0.0000 1 ]
agm003445152
CeGa2Pa4
data_[Ce2Pa8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pa 1.5000 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0751] _cell_length_b [4.0751] _cell_length_c [20.8800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(Pa2Ga)2] _chemical_formula_sum '[Ce2 Pa8 Ga4]' _cell_volume [346.7373] _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 2 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.1412 1 Pa Pa2 4 0.0000 0.5000 0.2500 1 Ga Ga3 4 0.0000 0.0000 0.4268 1 ]
agm005972739
MgNd2S4
data_[Nd8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.6909] _cell_length_b [7.2913] _cell_length_c [14.0559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [Nd2MgS4] _chemical_formula_sum '[Nd8 Mg4 S16]' _cell_volume [685.7193] _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 8 0.0046 0.6007 0.3576 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 S S2 8 0.1189 0.0344 0.6791 1 S S3 8 0.1867 0.1882 0.9595 1 ]
agm005048997
BiCsSe4Ti
data_[Cs2Ti2Bi2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9223] _cell_length_b [7.4184] _cell_length_c [9.9567] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9338] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsTiBiSe4] _chemical_formula_sum '[Cs2 Ti2 Bi2 Se8]' _cell_volume [483.6403] _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 0.2639 0.2500 0.0635 1 Ti Ti1 2 0.2217 0.7500 0.3349 1 Bi Bi2 2 0.2301 0.2500 0.5649 1 Se Se3 4 0.0132 0.5012 0.6974 1 Se Se4 2 0.4205 0.7500 0.1762 1 Se Se5 2 0.4464 0.7500 0.5695 1 ]
agm004245305
In2MnTc
data_[Mn2In4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3497] _cell_length_b [4.8549] _cell_length_c [8.9273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MnIn2Tc] _chemical_formula_sum '[Mn2 In4 Tc2]' _cell_volume [145.1791] _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 [ Mn Mn0 2 0.0000 0.5000 0.5000 1 In In1 4 0.0000 0.0000 0.2498 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 ]
agm003437162
Ac3CuZn2
data_[Ac3Zn2Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8850] _cell_length_b [3.8850] _cell_length_c [11.6095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac3Zn2Cu] _chemical_formula_sum '[Ac3 Zn2 Cu1]' _cell_volume [175.2228] _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 [ Ac Ac0 2 0.0000 0.0000 0.3389 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.5000 0.5000 0.1667 1 Cu Cu3 1 0.5000 0.5000 0.5000 1 ]
agm004668232
Ba3Ga2O8Sm
data_[Ba3Sm1Ga2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0787] _cell_length_b [6.0787] _cell_length_c [7.6783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba3Sm(GaO4)2] _chemical_formula_sum '[Ba3 Sm1 Ga2 O8]' _cell_volume [245.7087] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.6552 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 Ga Ga3 2 0.3333 0.6667 0.2157 1 O O4 6 0.1711 0.3421 0.3145 1 O O5 2 0.3333 0.6667 0.9788 1 ]
agm001575728
HfInPSn2
data_[Hf1In1Sn2P1] 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 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5833] _cell_length_b [5.5833] _cell_length_c [5.6216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfInSn2P] _chemical_formula_sum '[Hf1 In1 Sn2 P1]' _cell_volume [175.2420] _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 [ Hf Hf0 1 0.0000 0.0000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 P P3 1 0.5000 0.5000 0.5000 1 ]
agm005951301
Hg8La2Sm
data_[La4Sm2Hg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3074] _cell_length_b [7.5340] _cell_length_c [14.8829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2SmHg8] _chemical_formula_sum '[La4 Sm2 Hg16]' _cell_volume [595.1007] _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 4 0.0000 0.5000 0.1951 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Hg Hg2 8 0.0000 0.2085 0.3583 1 Hg Hg3 4 0.0000 0.0000 0.1569 1 Hg Hg4 4 0.0000 0.2830 0.0000 1 ]
agm005057885
AcBaPdS4
data_[Ba4Ac4Pd4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7701] _cell_length_b [15.1137] _cell_length_c [6.8124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaAcPdS4] _chemical_formula_sum '[Ba4 Ac4 Pd4 S16]' _cell_volume [697.0521] _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 4 0.0000 0.3927 0.7500 1 Ac Ac1 4 0.0000 0.1200 0.7500 1 Pd Pd2 4 0.0000 0.2466 0.2500 1 S S3 8 0.2500 0.2500 0.0000 1 S S4 4 0.0000 0.0771 0.2500 1 S S5 4 0.0000 0.4060 0.2500 1 ]
oqmd-7279147
CdIrSn2
data_[Cd4Sn8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [6.9588] _cell_length_b [6.9588] _cell_length_c [6.9588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdSn2Ir] _chemical_formula_sum '[Cd4 Sn8 Ir4]' _cell_volume [336.9784] _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 [ Cd Cd0 4 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
agm003382138
Rh4Sm3Zn4
data_[Sm6Zn8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.6066] _cell_length_b [7.6066] _cell_length_c [7.6066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Sm3(ZnRh)4] _chemical_formula_sum '[Sm6 Zn8 Rh8]' _cell_volume [440.1171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.5000 1 Zn Zn1 8 0.1208 0.1208 0.1208 1 Rh Rh2 8 0.1987 0.8013 0.1987 1 ]
agm003750956
Er4PbPt
data_[Er16Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.9997] _cell_length_b [13.3885] _cell_length_c [6.1697] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1482] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Er4PtPb] _chemical_formula_sum '[Er16 Pt4 Pb4]' _cell_volume [672.9413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.1127 0.1717 0.5736 1 Er Er1 8 0.2173 0.4279 0.8306 1 Pt Pt2 4 0.0000 0.0009 0.2500 1 Pb Pb3 4 0.0000 0.3711 0.2500 1 ]
agm003554699
Hg3K4Na
data_[K4Na1Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [5.0140] _cell_length_b [5.2086] _cell_length_c [13.1274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [K4NaHg3] _chemical_formula_sum '[K4 Na1 Hg3]' _cell_volume [342.8353] _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 0.1543 1 K K1 1 0.0000 0.5000 0.8422 1 K K2 1 0.5000 0.0000 0.6438 1 K K3 1 0.5000 0.5000 0.3686 1 Na Na4 1 0.5000 0.5000 0.0607 1 Hg Hg5 1 0.0000 0.0000 0.4384 1 Hg Hg6 1 0.0000 0.5000 0.5659 1 Hg Hg7 1 0.5000 0.0000 0.9260 1 ]
oqmd-9842851
AuNi3Si2Sr2
data_[Sr2Si2Ni3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.1179] _cell_length_b [4.1179] _cell_length_c [10.6743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Sr2Si2Ni3Au] _chemical_formula_sum '[Sr2 Si2 Ni3 Au1]' _cell_volume [156.7542] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.7457 1 Sr Sr1 1 0.3333 0.6667 0.2625 1 Si Si2 1 0.6667 0.3333 0.5012 1 Si Si3 1 0.6667 0.3333 0.9721 1 Ni Ni4 1 0.0000 0.0000 0.4685 1 Ni Ni5 1 0.3333 0.6667 0.5343 1 Ni Ni6 1 0.3333 0.6667 0.9569 1 Au Au7 1 0.0000 0.0000 0.0588 1 ]
agm002770830
KN2Rh
data_[K3Rh3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3133] _cell_length_b [3.3133] _cell_length_c [19.6844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KRhN2] _chemical_formula_sum '[K3 Rh3 N6]' _cell_volume [187.1384] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Rh Rh1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.1257 1 ]
agm005697488
Ba3Cd7Sn4
data_[Ba6Cd14Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3008] _cell_length_b [5.0583] _cell_length_c [10.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [125.6014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba3Cd7Sn4] _chemical_formula_sum '[Ba6 Cd14 Sn8]' _cell_volume [816.3235] _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 0.2004 0.5000 0.1997 1 Ba Ba1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0025 0.5000 0.8199 1 Cd Cd3 4 0.1450 0.0000 0.9267 1 Cd Cd4 4 0.1580 0.5000 0.5169 1 Cd Cd5 2 0.0000 0.0000 0.0000 1 Sn Sn6 4 0.1419 0.0000 0.3589 1 Sn Sn7 4 0.1557 0.5000 0.7878 1 ]
agm003354861
Hg3Nd8Sn2
data_[Nd16Sn4Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.1586] _cell_length_b [16.2513] _cell_length_c [5.6493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nd8Sn2Hg3] _chemical_formula_sum '[Nd16 Sn4 Hg6]' _cell_volume [840.8394] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.2174 0.3830 0.5000 1 Nd Nd1 4 0.0000 0.1063 0.0000 1 Nd Nd2 4 0.0000 0.3224 0.0000 1 Sn Sn3 4 0.0000 0.2279 0.5000 1 Hg Hg4 4 0.1814 0.5000 0.0000 1 Hg Hg5 2 0.0000 0.0000 0.5000 1 ]
oqmd-3283750
NbNiWZn
data_[Nb4Zn4Ni4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2289] _cell_length_b [6.2289] _cell_length_c [6.2289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbZnNiW] _chemical_formula_sum '[Nb4 Zn4 Ni4 W4]' _cell_volume [241.6796] _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 [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 W W3 4 0.2500 0.2500 0.7500 1 ]
agm003029792
As2Tc2Zn
data_[Zn2Tc4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2009] _cell_length_b [7.2009] _cell_length_c [2.9958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Zn(TcAs)2] _chemical_formula_sum '[Zn2 Tc4 As4]' _cell_volume [155.3421] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.1511 0.6511 0.5000 1 As As2 4 0.1456 0.3544 0.0000 1 ]
agm005978061
DyHg3Pm4
data_[Pm12Dy3Hg9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3760] _cell_length_b [5.3760] _cell_length_c [27.8608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm4DyHg3] _chemical_formula_sum '[Pm12 Dy3 Hg9]' _cell_volume [697.3231] _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 [ Pm Pm0 6 0.0000 0.0000 0.1301 1 Pm Pm1 6 0.0000 0.0000 0.3880 1 Dy Dy2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.2676 1 Hg Hg4 3 -0.0000 -0.0000 0.5000 1 ]
agm003819660
Os2RhSr
data_[Sr2Os4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.0324] _cell_length_b [2.8816] _cell_length_c [6.0786] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0541] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [SrOs2Rh] _chemical_formula_sum '[Sr2 Os4 Rh2]' _cell_volume [155.7822] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2497 0.0000 0.7381 1 Os Os1 2 0.0170 0.0000 0.1039 1 Os Os2 2 0.2516 0.5000 0.2164 1 Rh Rh3 2 0.4817 0.0000 0.4415 1 ]
oqmd-3000397
InLiPt2
data_[Li4In4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3397] _cell_length_b [6.3397] _cell_length_c [6.3397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LiInPt2] _chemical_formula_sum '[Li4 In4 Pt8]' _cell_volume [254.8060] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
agm005448619
AuCoRh4
data_[Co4Rh16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2185] _cell_length_b [7.2185] _cell_length_c [7.2185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CoRh4Au] _chemical_formula_sum '[Co4 Rh16 Au4]' _cell_volume [376.1288] _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 [ Co Co0 4 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1252 0.1252 0.6252 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
agm002137963
BMnO4
data_[Mn2B2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.6233] _cell_length_b [4.6233] _cell_length_c [7.1143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [MnBO4] _chemical_formula_sum '[Mn2 B2 O8]' _cell_volume [152.0692] _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 [ Mn Mn0 2 0.0000 0.5000 0.7500 1 B B1 2 0.0000 0.0000 0.5000 1 O O2 8 0.1433 0.7769 0.6150 1 ]
agm005838182
NbPtTe4
data_[Nb2Te8Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.5603] _cell_length_b [7.5603] _cell_length_c [6.1757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NbTe4Pt] _chemical_formula_sum '[Nb2 Te8 Pt2]' _cell_volume [352.9979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.5000 0.7500 1 Te Te1 8 0.2433 0.2433 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
agm005639697
Ho2La5Y4
data_[La10Y8Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9182] _cell_length_b [3.5728] _cell_length_c [11.7894] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8703] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5(Y2Ho)2] _chemical_formula_sum '[La10 Y8 Ho4]' _cell_volume [753.0029] _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 4 0.0973 0.0000 0.5357 1 La La1 4 0.1770 0.0000 0.0740 1 La La2 2 0.0000 0.5000 0.0000 1 Y Y3 4 0.0369 0.0000 0.2633 1 Y Y4 4 0.1410 0.5000 0.7975 1 Ho Ho5 4 0.2162 0.5000 0.3528 1 ]
agm001315219
ErHgRuSm
data_[Sm4Er4Hg4Ru4] 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 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1561] _cell_length_b [7.1561] _cell_length_c [7.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmErHgRu] _chemical_formula_sum '[Sm4 Er4 Hg4 Ru4]' _cell_volume [366.4651] _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 0.0000 0.0000 1 Er Er1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
agm005479516
BaBeSb4
data_[Ba4Be4Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0324] _cell_length_b [9.0324] _cell_length_c [9.0324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaBeSb4] _chemical_formula_sum '[Ba4 Be4 Sb16]' _cell_volume [736.8993] _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 4 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Sb Sb2 16 0.1277 0.1277 0.6277 1 ]
agm005714625
Cl14In6V3
data_[V3In6Cl14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [11.5455] _cell_length_b [11.5455] _cell_length_c [6.3762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [143] _chemical_formula_structural [V3(In3Cl7)2] _chemical_formula_sum '[V3 In6 Cl14]' _cell_volume [736.0699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.1774 1 V V1 1 0.3333 0.6667 0.5064 1 V V2 1 0.6667 0.3333 0.6657 1 In In3 3 0.1050 0.7762 0.7389 1 In In4 3 0.4474 0.0045 0.2460 1 Cl Cl5 3 0.1273 0.5279 0.7197 1 Cl Cl6 3 0.1974 0.7367 0.2905 1 Cl Cl7 3 0.2055 0.0670 0.0549 1 Cl Cl8 3 0.4600 0.2594 0.5384 1 Cl Cl9 1 0.0000 0.0000 0.5273 1 Cl Cl10 1 0.6667 0.3333 0.0151 1 ]
agm004748916
AlGa2Ru2Sm
data_[Sm1Al1Ga2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4953] _cell_length_b [4.4953] _cell_length_c [5.6708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmAl(GaRu)2] _chemical_formula_sum '[Sm1 Al1 Ga2 Ru2]' _cell_volume [114.5933] _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 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.5000 0.5000 0.2591 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
agm005033491
AgLiPuSe3
data_[Li2Pu2Ag2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.3298] _cell_length_b [3.9274] _cell_length_c [9.6832] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3087] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiPuAgSe3] _chemical_formula_sum '[Li2 Pu2 Ag2 Se6]' _cell_volume [264.6415] _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 0.3115 0.2500 0.8773 1 Pu Pu1 2 0.2548 0.7500 0.2701 1 Ag Ag2 2 0.1274 0.7500 0.6015 1 Se Se3 2 0.0459 0.7500 0.8484 1 Se Se4 2 0.3160 0.2500 0.5081 1 Se Se5 2 0.4509 0.2500 0.1603 1 ]
agm001473870
NTcTe2Ti
data_[Ti1Tc1Te2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9247] _cell_length_b [4.9247] _cell_length_c [3.8015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiTcTe2N] _chemical_formula_sum '[Ti1 Tc1 Te2 N1]' _cell_volume [92.1979] _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 [ Ti Ti0 1 0.5000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm003593194
AcAg4Hg4
data_[Ac2Ag8Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.0725] _cell_length_b [9.0725] _cell_length_c [5.3461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ac(AgHg)4] _chemical_formula_sum '[Ac2 Ag8 Hg8]' _cell_volume [440.0365] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Ag Ag1 8 0.1050 0.2077 0.5000 1 Hg Hg2 8 0.0817 0.3544 0.0000 1 ]
agm003350406
Sm7Tb3Y2
data_[Tb3Sm7Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.8744] _cell_length_b [3.6017] _cell_length_c [18.9866] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4692] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb3Sm7Y2] _chemical_formula_sum '[Tb3 Sm7 Y2]' _cell_volume [400.9819] _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 0.2177 0.0000 0.3681 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Sm Sm2 2 0.1824 0.5000 0.1811 1 Sm Sm3 2 0.2577 0.5000 0.5354 1 Sm Sm4 2 0.3199 0.0000 0.8562 1 Sm Sm5 1 0.0000 0.0000 0.0000 1 Y Y6 2 0.2935 0.5000 0.7038 1 ]
agm002790465
AlGe2Ru
data_[Al4Ge8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9861] _cell_length_b [5.9861] _cell_length_c [10.1859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlGe2Ru] _chemical_formula_sum '[Al4 Ge8 Ru4]' _cell_volume [364.9902] _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 [ Al Al0 4 0.0000 0.0000 0.5000 1 Ge Ge1 8 0.2232 0.2500 0.1250 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
agm002840281
HfPbRe2
data_[Hf4Re8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1136] _cell_length_b [4.1136] _cell_length_c [20.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfRe2Pb] _chemical_formula_sum '[Hf4 Re8 Pb4]' _cell_volume [338.9540] _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 0.0000 0.0000 0.5000 1 Re Re1 8 0.1686 0.2500 0.6250 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm001105543
AlDy3H
data_[Dy3Al1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7647] _cell_length_b [4.7647] _cell_length_c [4.7647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Dy3AlH] _chemical_formula_sum '[Dy3 Al1 H1]' _cell_volume [108.1722] _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 Al Al1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
agm006063199
BBr5Zr4
data_[Zr8B2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1798] _cell_length_b [3.6477] _cell_length_c [7.9247] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7501] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr4BBr5] _chemical_formula_sum '[Zr8 B2 Br10]' _cell_volume [482.3778] _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 4 0.0026 0.0000 0.8073 1 Zr Zr1 4 0.1362 0.5000 0.0619 1 B B2 2 0.0000 0.5000 0.0000 1 Br Br3 4 0.1600 0.0000 0.3312 1 Br Br4 4 0.1695 0.0000 0.8226 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
agm003727537
AgBrF3
data_[Ag2Br2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.7746] _cell_length_b [6.4682] _cell_length_c [6.7049] _cell_angle_alpha [81.6640] _cell_angle_beta [73.4268] _cell_angle_gamma [85.0649] _symmetry_Int_Tables_number [1] _chemical_formula_structural [AgBrF3] _chemical_formula_sum '[Ag2 Br2 F6]' _cell_volume [196.1490] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.2784 0.1831 0.3525 1 Ag Ag1 1 0.8261 0.7186 0.2976 1 Br Br2 1 0.2076 0.4049 0.6640 1 Br Br3 1 0.7255 0.8848 0.9593 1 F F4 1 0.0160 0.4260 0.2283 1 F F5 1 0.1081 0.8619 0.7900 1 F F6 1 0.3058 0.9254 0.1563 1 F F7 1 0.4942 0.2551 0.7719 1 F F8 1 0.6510 0.9979 0.4195 1 F F9 1 0.8796 0.5986 0.5966 1 ]
agm004906044
O8SrTcTm2
data_[Sr1Tm2Tc1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.7736] _cell_length_b [7.0654] _cell_length_c [5.0016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7248] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrTm2TcO8] _chemical_formula_sum '[Sr1 Tm2 Tc1 O8]' _cell_volume [168.6806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.0000 1 Tm Tm1 2 0.5000 0.2364 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 O O3 4 0.2231 0.1923 0.8508 1 O O4 2 0.2489 0.0000 0.3108 1 O O5 2 0.2560 0.5000 0.4474 1 ]
agm003843610
LiTaZn2
data_[Li3Ta3Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7920] _cell_length_b [2.7920] _cell_length_c [28.6233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiTaZn2] _chemical_formula_sum '[Li3 Ta3 Zn6]' _cell_volume [193.2392] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 Zn Zn2 6 0.0000 0.0000 0.2470 1 ]
agm002560809
HfMg3O
data_[Hf1Mg3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7242] _cell_length_b [5.7242] _cell_length_c [5.7242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfMg3O] _chemical_formula_sum '[Hf1 Mg3 O1]' _cell_volume [187.5595] _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 [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Mg Mg1 3 0.0000 0.0000 0.5000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
agm001933164
OsPrSi2
data_[Pr3Si6Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8236] _cell_length_b [4.8236] _cell_length_c [10.7638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrSi2Os] _chemical_formula_sum '[Pr3 Si6 Os3]' _cell_volume [216.8921] _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 0.5000 1 Si Si1 6 0.0000 0.0000 0.2353 1 Os Os2 3 0.0000 0.0000 0.0000 1 ]
agm001230195
IrPt2V
data_[V1Ir1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8591] _cell_length_b [3.8591] _cell_length_c [3.9485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VIrPt2] _chemical_formula_sum '[V1 Ir1 Pt2]' _cell_volume [58.8027] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.5000 0.5000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
agm004561830
PmPr4Sm2Tm2
data_[Pm2Pr8Sm4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.4615] _cell_length_b [5.1493] _cell_length_c [8.1150] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmPr4(SmTm)2] _chemical_formula_sum '[Pm2 Pr8 Sm4 Tm4]' _cell_volume [612.8531] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0543 0.5000 0.3303 1 Pr Pr1 4 0.2226 0.0000 0.3292 1 Pm Pm2 2 0.0000 0.0000 0.0000 1 Sm Sm3 4 0.1118 0.0000 0.6694 1 Tm Tm4 4 0.1682 0.5000 0.9991 1 ]
oqmd-9093432
Ca2OSb2SmSr
data_[Sr2Ca4Sm2Sb4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.6862] _cell_length_b [4.6862] _cell_length_c [16.9524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrCa2SmSb2O] _chemical_formula_sum '[Sr2 Ca4 Sm2 Sb4 O2]' _cell_volume [372.2806] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.6762 1 Ca Ca1 4 0.0000 0.5000 0.0003 1 Sm Sm2 2 0.0000 0.0000 0.3379 1 Sb Sb3 2 0.0000 0.0000 0.1371 1 Sb Sb4 2 0.0000 0.0000 0.8655 1 O O5 2 0.0000 0.0000 0.4828 1 ]
agm001515433
AuIr2OsPt
data_[Ir2Os1Pt1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8023] _cell_length_b [4.8023] _cell_length_c [4.8417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ir2OsPtAu] _chemical_formula_sum '[Ir2 Os1 Pt1 Au1]' _cell_volume [111.6620] _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 [ Ir Ir0 2 0.0000 0.5000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
oqmd-3681320
SrWZr
data_[Sr4Zr4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8669] _cell_length_b [6.8669] _cell_length_c [6.8669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrZrW] _chemical_formula_sum '[Sr4 Zr4 W4]' _cell_volume [323.7969] _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 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 W W2 4 0.2500 0.2500 0.2500 1 ]
agm005946449
Ho2Os9Th
data_[Ho6Th3Os27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3427] _cell_length_b [5.3427] _cell_length_c [26.1267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2ThOs9] _chemical_formula_sum '[Ho6 Th3 Os27]' _cell_volume [645.8483] _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 0.1407 1 Th Th1 3 0.0000 0.0000 0.0000 1 Os Os2 18 0.0121 0.5060 0.9160 1 Os Os3 6 0.0000 0.0000 0.3394 1 Os Os4 3 -0.0000 -0.0000 0.5000 1 ]
agm004584037
Na2NiSe6U2
data_[Na4U4Ni2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8569] _cell_length_b [11.9734] _cell_length_c [7.4858] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2U2NiSe6] _chemical_formula_sum '[Na4 U4 Ni2 Se12]' _cell_volume [585.4559] _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 0.1677 0.0000 1 U U1 4 0.0000 0.3337 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2361 0.8383 0.7207 1 Se Se4 4 0.2326 0.0000 0.2902 1 ]
agm001768769
ClFeHS2
data_[Fe1H1S2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6234] _cell_length_b [3.6234] _cell_length_c [5.9493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeHS2Cl] _chemical_formula_sum '[Fe1 H1 S2 Cl1]' _cell_volume [78.1098] _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 [ Fe Fe0 1 0.5000 0.5000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 S S2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
agm005055919
AcCrHoN4
data_[Ac2Ho2Cr2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6207] _cell_length_b [5.6324] _cell_length_c [7.0909] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcHoCrN4] _chemical_formula_sum '[Ac2 Ho2 Cr2 N8]' _cell_volume [213.1724] _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 [ Ac Ac0 2 0.2826 0.2500 0.0705 1 Ho Ho1 2 0.2046 0.2500 0.5379 1 Cr Cr2 2 0.2412 0.7500 0.3195 1 N N3 4 0.0354 0.5073 0.2692 1 N N4 2 0.4228 0.7500 0.5613 1 N N5 2 0.4359 0.7500 0.1677 1 ]
agm003975864
Cl2MnSc
data_[Sc1Mn1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2636] _cell_length_b [3.2636] _cell_length_c [8.2300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScMnCl2] _chemical_formula_sum '[Sc1 Mn1 Cl2]' _cell_volume [87.6563] _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 1 0.5000 0.5000 0.7377 1 Mn Mn1 1 0.0000 0.0000 0.5003 1 Cl Cl2 1 0.0000 0.0000 0.9181 1 Cl Cl3 1 0.5000 0.5000 0.3439 1 ]
agm002930642
As2LiTl2
data_[Li2Tl4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5191] _cell_length_b [4.5191] _cell_length_c [13.7262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(TlAs)2] _chemical_formula_sum '[Li2 Tl4 As4]' _cell_volume [280.3239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 As As2 4 0.0000 0.0000 0.4134 1 ]
agm004206124
Fe2TaTe
data_[Ta4Fe8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3349] _cell_length_b [6.3349] _cell_length_c [6.3349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaFe2Te] _chemical_formula_sum '[Ta4 Fe8 Te4]' _cell_volume [254.2217] _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 [ Ta Ta0 4 0.0000 0.0000 0.5000 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Te Te3 4 0.2500 0.2500 0.7500 1 ]
agm005870102
Dy4Pm2Sc
data_[Pm6Dy12Sc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5619] _cell_length_b [3.5619] _cell_length_c [59.8147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Dy4Sc] _chemical_formula_sum '[Pm6 Dy12 Sc3]' _cell_volume [657.2128] _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 [ Pm Pm0 6 0.0000 0.0000 0.1920 1 Dy Dy1 6 0.0000 0.0000 0.0924 1 Dy Dy2 6 0.0000 0.0000 0.3780 1 Sc Sc3 3 0.0000 0.0000 0.0000 1 ]
oqmd-2994174
Ba2Cr3Pd2
data_[Ba6Cr9Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.9286] _cell_length_b [4.9286] _cell_length_c [25.6631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba2Cr3Pd2] _chemical_formula_sum '[Ba6 Cr9 Pd6]' _cell_volume [539.8739] _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 0.2413 1 Ba Ba1 3 0.0000 0.0000 0.8018 1 Cr Cr2 3 0.0000 0.0000 0.0820 1 Cr Cr3 3 0.0000 0.0000 0.3707 1 Cr Cr4 3 0.0000 0.0000 0.6642 1 Pd Pd5 3 0.0000 0.0000 0.4802 1 Pd Pd6 3 0.0000 0.0000 0.9848 1 ]
agm002486552
H3OTc
data_[Tc1H3O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2415] _cell_length_b [3.2415] _cell_length_c [3.2415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TcH3O] _chemical_formula_sum '[Tc1 H3 O1]' _cell_volume [34.0602] _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 [ Tc Tc0 1 0.5000 0.5000 0.5000 1 H H1 3 0.0000 0.0000 0.5000 1 O O2 1 0.0000 0.0000 0.0000 1 ]
agm003687099
Ge6OsTi12
data_[Ti36Ge18Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.4202] _cell_length_b [12.4202] _cell_length_c [6.8609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ti12Ge6Os] _chemical_formula_sum '[Ti36 Ge18 Os3]' _cell_volume [916.5691] _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 [ Ti Ti0 18 0.0015 0.1312 0.6794 1 Ti Ti1 18 0.0589 0.5738 0.6659 1 Ge Ge2 18 0.0226 0.2643 0.3468 1 Os Os3 3 0.0000 0.0000 0.0000 1 ]
agm001505340
AuCaH2Pd
data_[Ca1H2Pd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9261] _cell_length_b [3.9261] _cell_length_c [5.2168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaH2PdAu] _chemical_formula_sum '[Ca1 H2 Pd1 Au1]' _cell_volume [80.4141] _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 H H1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
agm004531512
Er2Ir3NiP4
data_[Er2Ni1P4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1186] _cell_length_b [4.1186] _cell_length_c [9.3875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Er2NiP4Ir3] _chemical_formula_sum '[Er2 Ni1 P4 Ir3]' _cell_volume [159.2377] _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 [ Er Er0 2 0.0000 0.5000 0.7523 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.3668 1 P P3 1 0.0000 0.0000 0.0000 1 P P4 1 0.5000 0.5000 0.0000 1 Ir Ir5 2 0.0000 0.5000 0.1176 1 Ir Ir6 1 0.0000 0.0000 0.5000 1 ]
agm001676214
As2CaCrSe
data_[Ca1Cr1As2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5663] _cell_length_b [4.5663] _cell_length_c [5.6205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCrAs2Se] _chemical_formula_sum '[Ca1 Cr1 As2 Se1]' _cell_volume [117.1927] _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 Cr Cr1 1 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm003837733
HgTe2Tl
data_[Tl2Hg2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.0915] _cell_length_b [3.4835] _cell_length_c [6.5662] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5896] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TlHgTe2] _chemical_formula_sum '[Tl2 Hg2 Te4]' _cell_volume [271.8638] _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 2 0.4751 0.0000 0.5603 1 Hg Hg1 2 0.2226 0.0000 0.6912 1 Te Te2 2 0.0042 0.0000 0.0616 1 Te Te3 2 0.2981 0.5000 0.1869 1 ]
agm006066296
Dy8Nd4Sc
data_[Nd4Dy8Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.7627] _cell_length_b [7.7627] _cell_length_c [7.7627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Nd4Dy8Sc] _chemical_formula_sum '[Nd4 Dy8 Sc1]' _cell_volume [467.7829] _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 3 0.0000 0.5000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Dy Dy2 8 0.2422 0.2422 0.2422 1 Sc Sc3 1 0.5000 0.5000 0.5000 1 ]
agm004271174
IrLiSc2
data_[Li2Sc4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9267] _cell_length_b [3.9267] _cell_length_c [9.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LiSc2Ir] _chemical_formula_sum '[Li2 Sc4 Ir2]' _cell_volume [142.4112] _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 0.2500 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Sc Sc2 2 0.0000 0.5000 0.7500 1 Ir Ir3 2 0.0000 0.0000 0.5000 1 ]
agm003669957
Nd7Pm4Th
data_[Pm4Nd7Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6602] _cell_length_b [3.6602] _cell_length_c [35.9992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pm4Nd7Th] _chemical_formula_sum '[Pm4 Nd7 Th1]' _cell_volume [417.6636] _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 [ Pm Pm0 2 0.3333 0.6667 0.6663 1 Pm Pm1 2 0.3333 0.6667 0.9166 1 Nd Nd2 2 0.0000 0.0000 0.2511 1 Nd Nd3 2 0.3333 0.6667 0.1667 1 Nd Nd4 2 0.3333 0.6667 0.4198 1 Nd Nd5 1 0.0000 0.0000 0.0000 1 Th Th6 1 0.0000 0.0000 0.5000 1 ]
agm001273117
AcMgSm
data_[Ac1Sm1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.6874] _cell_length_b [5.6874] _cell_length_c [3.6755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AcSmMg] _chemical_formula_sum '[Ac1 Sm1 Mg1]' _cell_volume [102.9617] _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 [ Ac Ac0 1 0.0000 0.0000 0.0216 1 Sm Sm1 1 0.6667 0.3333 0.5789 1 Mg Mg2 1 0.3333 0.6667 0.3995 1 ]
agm001357691
DyNiScTc
data_[Dy4Sc4Tc4Ni4] 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 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5994] _cell_length_b [6.5994] _cell_length_c [6.5994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyScTcNi] _chemical_formula_sum '[Dy4 Sc4 Tc4 Ni4]' _cell_volume [287.4127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.0000 0.0000 0.5000 1 ]
agm001917278
CoIrNiZr
data_[Zr4Co4Ni4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1248] _cell_length_b [6.1248] _cell_length_c [6.1248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrCoNiIr] _chemical_formula_sum '[Zr4 Co4 Ni4 Ir4]' _cell_volume [229.7581] _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 [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm001673004
As2BrFeHg
data_[Fe1Hg1As2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5504] _cell_length_b [4.5504] _cell_length_c [5.4437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeHgAs2Br] _chemical_formula_sum '[Fe1 Hg1 As2 Br1]' _cell_volume [112.7191] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
agm001744687
BeIO2Si
data_[Be1Si1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4519] _cell_length_b [3.4519] _cell_length_c [6.8363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeSiIO2] _chemical_formula_sum '[Be1 Si1 I1 O2]' _cell_volume [81.4560] _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 [ Be Be0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm003123467
CsGaO2
data_[Cs3Ga3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4446] _cell_length_b [3.4446] _cell_length_c [22.5382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CsGaO2] _chemical_formula_sum '[Cs3 Ga3 O6]' _cell_volume [231.5949] _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 3 0.0000 0.0000 0.5020 1 Ga Ga1 3 0.0000 0.0000 0.0116 1 O O2 3 0.0000 0.0000 0.0892 1 O O3 3 0.0000 0.0000 0.6482 1 ]
agm004855214
Ho4MgScY2
data_[Y2Ho4Mg1Sc1] 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 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9132] _cell_length_b [4.9132] _cell_length_c [9.8089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2Ho4MgSc] _chemical_formula_sum '[Y2 Ho4 Mg1 Sc1]' _cell_volume [236.7877] _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 [ Y Y0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.5000 0.5000 0.0000 1 Ho Ho2 4 0.0000 0.5000 0.2535 1 Mg Mg3 1 0.0000 0.0000 0.0000 1 Sc Sc4 1 0.5000 0.5000 0.5000 1 ]
agm001816703
BiHfTm2
data_[Tm2Hf1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hf 1.3000 1.5500 0.8500 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9089] _cell_length_b [3.9089] _cell_length_c [7.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm2HfBi] _chemical_formula_sum '[Tm2 Hf1 Bi1]' _cell_volume [107.1826] _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 0.0000 0.0000 0.2483 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.5000 0.5000 0.0000 1 ]
agm003762713
Br6CdCe
data_[Ce3Cd3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.0129] _cell_length_b [7.0129] _cell_length_c [19.2482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CeCdBr6] _chemical_formula_sum '[Ce3 Cd3 Br18]' _cell_volume [819.8101] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Cd Cd1 3 -0.0000 0.0000 0.5000 1 Br Br2 18 0.0020 0.3424 0.7504 1 ]
agm004289903
BaIrPb2
data_[Ba4Ir4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6433] _cell_length_b [7.6433] _cell_length_c [7.6433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaIrPb2] _chemical_formula_sum '[Ba4 Ir4 Pb8]' _cell_volume [446.5184] _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 4 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm001007637
BiFeTi
data_[Ti4Fe4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.2981] _cell_length_b [3.2981] _cell_length_c [23.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TiFeBi] _chemical_formula_sum '[Ti4 Fe4 Bi4]' _cell_volume [251.0482] _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 [ Ti Ti0 4 0.0000 0.0000 0.1728 1 Fe Fe1 4 0.0000 0.0000 0.2781 1 Bi Bi2 4 0.0000 0.0000 0.4145 1 ]
agm005207629
CoHoNiPa
data_[Ho2Pa2Co2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8101] _cell_length_b [3.5877] _cell_length_c [11.4088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HoPaCoNi] _chemical_formula_sum '[Ho2 Pa2 Co2 Ni2]' _cell_volume [155.9502] _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 0.0000 0.8501 1 Pa Pa1 2 0.5000 0.0000 0.1171 1 Co Co2 2 0.0000 0.0000 0.5971 1 Ni Ni3 2 0.5000 0.0000 0.4358 1 ]
agm003733065
NpSrTe3
data_[Sr4Np4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7121] _cell_length_b [17.6329] _cell_length_c [5.9113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrNpTe3] _chemical_formula_sum '[Sr4 Np4 Te12]' _cell_volume [803.8568] _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 0.3206 0.0000 1 Np Np1 4 0.0000 0.1193 0.5000 1 Te Te2 4 0.0000 0.1337 0.0000 1 Te Te3 4 0.2279 0.5000 0.5000 1 Te Te4 4 0.2500 0.2500 0.5000 1 ]
agm006015927
O8RbU3
data_[Rb1U3O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.1351] _cell_length_b [6.1351] _cell_length_c [7.7458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [RbU3O8] _chemical_formula_sum '[Rb1 U3 O8]' _cell_volume [252.4901] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 U U1 2 0.3333 0.6667 0.0725 1 U U2 1 0.0000 0.0000 0.0000 1 O O3 6 0.0459 0.3443 0.8881 1 O O4 2 0.3333 0.6667 0.3148 1 ]
agm003775934
MgO6Tc
data_[Mg4Tc4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8505] _cell_length_b [7.8505] _cell_length_c [7.8505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgTcO6] _chemical_formula_sum '[Mg4 Tc4 O24]' _cell_volume [483.8272] _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 Tc Tc1 4 0.0000 0.0000 0.0000 1 O O2 24 0.0000 0.0000 0.2378 1 ]
agm003243539
CoFe2O24P6V3
data_[V9Fe6Co3P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6537] _cell_length_b [8.6537] _cell_length_c [20.6231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [V3Fe2Co(PO4)6] _chemical_formula_sum '[V9 Fe6 Co3 P18 O72]' _cell_volume [1337.4775] _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 [ V V0 3 0.0000 0.0000 0.1417 1 V V1 3 0.0000 0.0000 0.3560 1 V V2 3 0.0000 0.0000 0.6440 1 Fe Fe3 3 0.0000 0.0000 0.4987 1 Fe Fe4 3 0.0000 0.0000 0.9969 1 Co Co5 3 0.0000 0.0000 0.8569 1 P P6 9 0.0012 0.2943 0.7513 1 P P7 9 0.0033 0.7106 0.2503 1 O O8 9 0.0014 0.8091 0.1877 1 O O9 9 0.0018 0.1915 0.6892 1 O O10 9 0.0079 0.1781 0.4193 1 O O11 9 0.0244 0.8256 0.3103 1 O O12 9 0.0260 0.8300 0.9274 1 O O13 9 0.1305 0.4596 0.4800 1 O O14 9 0.1708 0.4841 0.7430 1 O O15 9 0.1728 0.6902 0.2434 1 ]
agm003783376
IrMn3
data_[Mn3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.6386] _cell_length_b [3.6338] _cell_length_c [5.2035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mn3Ir] _chemical_formula_sum '[Mn3 Ir1]' _cell_volume [49.8931] _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 2 0.5000 0.5000 0.2540 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 Ir Ir2 1 0.0000 0.0000 0.0000 1 ]
agm004976147
Ga2KO6Os
data_[K4Ga8Os4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3633] _cell_length_b [10.9836] _cell_length_c [6.4473] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6497] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KGa2OsO6] _chemical_formula_sum '[K4 Ga8 Os4 O24]' _cell_volume [611.9164] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1006 0.7500 1 Ga Ga1 8 0.1238 0.4258 0.6590 1 Os Os2 4 0.0000 0.1990 0.2500 1 O O3 8 0.1005 0.2613 0.5355 1 O O4 8 0.1123 0.4498 0.9483 1 O O5 8 0.1514 0.1094 0.1957 1 ]