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agm001168262
Sm3Tl12Tm5
data_[Sm24Tm40Tl96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.9019] _cell_length_b [17.9019] _cell_length_c [17.9019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Sm3Tm5Tl12] _chemical_formula_sum '[Sm24 Tm40 Tl96]' _cell_volume [5737.1386] _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 [ Sm Sm0 24 0.0000 0.2500 0.1250 1 Tm Tm1 24 0.0000 0.2500 0.3750 1 Tm Tm2 16 0.0000 0.0000 0.0000 1 Tl Tl3 96 0.0097 0.5752 0.3498 1 ]
oqmd-4116949
Pd
data_[Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.9766] _cell_length_b [4.9766] _cell_length_c [2.6804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Pd] _chemical_formula_sum '[Pd4]' _cell_volume [66.3846] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 4 0.0000 0.0000 0.0000 1 ]
agm003333246
In2Nd4Pm3
data_[Pm6Nd8In4] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7634] _cell_length_b [5.4651] _cell_length_c [8.7083] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8306] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3(Nd2In)2] _chemical_formula_sum '[Pm6 Nd8 In4]' _cell_volume [587.1959] _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 [ Pm Pm0 4 0.0784 0.5000 0.3507 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 Nd Nd2 4 0.1203 0.0000 0.6558 1 Nd Nd3 4 0.1690 0.5000 0.9627 1 In In4 4 0.2094 0.0000 0.3180 1 ]
agm004837349
LiN4Np2U
data_[Li2Np4U2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7567] _cell_length_b [4.7567] _cell_length_c [9.9169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiNp2UN4] _chemical_formula_sum '[Li2 Np4 U2 N8]' _cell_volume [224.3873] _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 Np Np1 4 0.0000 0.5000 0.2500 1 U U2 2 0.0000 0.0000 0.5000 1 N N3 4 0.0000 0.0000 0.2724 1 N N4 4 0.0000 0.5000 0.0000 1 ]
agm002310640
Ru5Tb
data_[Tb2Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9438] _cell_length_b [12.3757] _cell_length_c [3.9377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbRu5] _chemical_formula_sum '[Tb2 Ru10]' _cell_volume [192.1862] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.0000 1 Ru Ru1 4 0.0000 0.1842 0.0000 1 Ru Ru2 4 0.0000 0.3172 0.5000 1 Ru Ru3 2 0.0000 0.0000 0.5000 1 ]
agm005126926
CeHfN2
data_[Ce3Hf3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2661] _cell_length_b [3.2661] _cell_length_c [17.7966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeHfN2] _chemical_formula_sum '[Ce3 Hf3 N6]' _cell_volume [164.4132] _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 0.3288 1 Hf Hf1 3 0.0000 0.0000 0.5041 1 N N2 3 0.0000 0.0000 0.7594 1 N N3 3 0.0000 0.0000 0.9076 1 ]
agm005085783
Br6KTmV
data_[K2Tm2V2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9849] _cell_length_b [6.9849] _cell_length_c [14.9215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KTmVBr6] _chemical_formula_sum '[K2 Tm2 V2 Br12]' _cell_volume [630.4738] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.3333 0.6667 0.7500 1 V V2 2 0.3333 0.6667 0.2500 1 Br Br3 12 0.0133 0.3724 0.1455 1 ]
agm002889676
La2RhSe
data_[La8Rh4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.5868] _cell_length_b [7.5868] _cell_length_c [8.2285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [La2RhSe] _chemical_formula_sum '[La8 Rh4 Se4]' _cell_volume [473.6306] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2236 0.2500 0.1250 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 Se Se2 4 0.0000 0.0000 0.5000 1 ]
agm003552067
Hg4InTl3
data_[Tl6In2Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.3945] _cell_length_b [11.0995] _cell_length_c [6.5933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tl3InHg4] _chemical_formula_sum '[Tl6 In2 Hg8]' _cell_volume [467.9589] _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 4 0.0000 0.2751 0.4090 1 Tl Tl1 2 0.0000 0.0000 0.1583 1 In In2 2 0.0000 0.5000 0.7452 1 Hg Hg3 4 0.0000 0.2410 0.9036 1 Hg Hg4 4 0.2412 0.0000 0.6602 1 ]
agm001467863
Cs2IInTa
data_[Cs2Ta1In1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.0871] _cell_length_b [7.0871] _cell_length_c [6.4625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2TaInI] _chemical_formula_sum '[Cs2 Ta1 In1 I1]' _cell_volume [324.5907] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
oqmd-6287827
BrI4Mo
data_[Mo2I8Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9806] _cell_length_b [7.5185] _cell_length_c [10.1316] _cell_angle_alpha [108.9917] _cell_angle_beta [90.9165] _cell_angle_gamma [116.0105] _symmetry_Int_Tables_number [2] _chemical_formula_structural [MoI4Br] _chemical_formula_sum '[Mo2 I8 Br2]' _cell_volume [443.9251] _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 [ Mo Mo0 2 0.1011 0.2093 0.2100 1 I I1 2 0.0729 0.8148 0.5628 1 I I2 2 0.1314 0.6170 0.8563 1 I I3 2 0.3163 0.9981 0.2435 1 I I4 2 0.4510 0.5798 0.3334 1 Br Br5 2 0.2233 0.1733 0.9563 1 ]
oqmd-9648523
AsOTlZr
data_[Zr2Tl2As2O2] 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 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9037] _cell_length_b [3.9037] _cell_length_c [10.3103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrTlAsO] _chemical_formula_sum '[Zr2 Tl2 As2 O2]' _cell_volume [157.1158] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.8951 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.2405 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm005116619
Ga2NbNi
data_[Nb3Ga6Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9746] _cell_length_b [3.9746] _cell_length_c [13.9004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NbGa2Ni] _chemical_formula_sum '[Nb3 Ga6 Ni3]' _cell_volume [190.1715] _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 [ Nb Nb0 3 0.0000 0.0000 0.4884 1 Ga Ga1 3 0.0000 0.0000 0.0520 1 Ga Ga2 3 0.0000 0.0000 0.2734 1 Ni Ni3 3 0.0000 0.0000 0.6863 1 ]
agm002671371
Al2BrF
data_[Al8Br4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0303] _cell_length_b [7.0303] _cell_length_c [7.0303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Al2BrF] _chemical_formula_sum '[Al8 Br4 F4]' _cell_volume [347.4772] _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 8 0.2500 0.2500 0.2500 1 Br Br1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm003466688
Ca5NaSr2
data_[Na2Sr4Ca10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.0537] _cell_length_b [16.0591] _cell_length_c [5.5050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [NaSr2Ca5] _chemical_formula_sum '[Na2 Sr4 Ca10]' _cell_volume [711.9903] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Sr Sr1 4 0.2315 0.6204 0.5000 1 Ca Ca2 4 0.0221 0.2513 0.0000 1 Ca Ca3 4 0.2273 0.8699 0.5000 1 Ca Ca4 2 0.0000 0.0000 0.0000 1 ]
agm005762445
NaPrZn17
data_[Na3Pr3Zn51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [9.0702] _cell_length_b [9.0702] _cell_length_c [13.2724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NaPrZn17] _chemical_formula_sum '[Na3 Pr3 Zn51]' _cell_volume [945.6061] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.3416 1 Pr Pr1 3 0.0000 0.0000 0.6627 1 Zn Zn2 18 0.0032 0.2980 0.9997 1 Zn Zn3 9 0.0051 0.5025 0.4980 1 Zn Zn4 9 0.0084 0.5042 0.1531 1 Zn Zn5 9 0.1696 0.8304 0.1801 1 Zn Zn6 3 0.0000 0.0000 0.1021 1 Zn Zn7 3 0.0000 0.0000 0.9020 1 ]
agm005828230
CHo3Mg2
data_[Ho6Mg4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0860] _cell_length_b [16.4278] _cell_length_c [3.4546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho3Mg2C] _chemical_formula_sum '[Ho6 Mg4 C2]' _cell_volume [288.6332] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.1041 0.0000 1 Ho Ho1 2 0.0000 0.5000 0.5000 1 Mg Mg2 4 0.0000 0.2985 0.5000 1 C C3 2 0.0000 0.0000 0.5000 1 ]
agm004805501
Hg4Li2MgTh
data_[Li6Th3Mg3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7538] _cell_length_b [4.7538] _cell_length_c [27.1465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2ThMgHg4] _chemical_formula_sum '[Li6 Th3 Mg3 Hg12]' _cell_volume [531.2908] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2363 1 Th Th1 3 0.0000 0.0000 0.0000 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 Hg Hg3 6 0.0000 0.0000 0.1230 1 Hg Hg4 6 0.0000 0.0000 0.3913 1 ]
agm005558876
Dy2Ir3Sm2
data_[Sm6Dy6Ir9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8372] _cell_length_b [4.8372] _cell_length_c [24.2223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2Dy2Ir3] _chemical_formula_sum '[Sm6 Dy6 Ir9]' _cell_volume [490.8388] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.1245 1 Dy Dy1 6 0.0000 0.0000 0.3745 1 Ir Ir2 6 0.0000 0.0000 0.2515 1 Ir Ir3 3 0.0000 0.0000 0.0000 1 ]
agm002815080
CaClY2
data_[Ca4Y8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.9413] _cell_length_b [8.9413] _cell_length_c [6.2117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaY2Cl] _chemical_formula_sum '[Ca4 Y8 Cl4]' _cell_volume [496.5989] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Y Y1 8 0.1580 0.2500 0.6250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm001135443
Gd2NiTc
data_[Gd2Tc1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4695] _cell_length_b [3.4695] _cell_length_c [6.7298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2TcNi] _chemical_formula_sum '[Gd2 Tc1 Ni1]' _cell_volume [81.0080] _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 [ Gd Gd0 2 0.0000 0.0000 0.2504 1 Tc Tc1 1 0.5000 0.5000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 ]
oqmd-9369538
LaNdNi2Si2
data_[La1Nd1Si2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1408] _cell_length_b [4.1408] _cell_length_c [6.8566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaNd(SiNi)2] _chemical_formula_sum '[La1 Nd1 Si2 Ni2]' _cell_volume [117.5627] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.6805 1 Nd Nd1 1 0.0000 0.0000 0.3104 1 Si Si2 1 0.0000 0.0000 0.8308 1 Si Si3 1 0.5000 0.5000 0.1769 1 Ni Ni4 2 0.0000 0.5000 0.0007 1 ]
agm004769474
AsK2Se4Zn
data_[K16Zn8As8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.2218] _cell_length_b [14.0034] _cell_length_c [23.7553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K2ZnAsSe4] _chemical_formula_sum '[K16 Zn8 As8 Se32]' _cell_volume [2069.6997] _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 [ K K0 16 0.0000 0.0000 0.1823 1 Zn Zn1 8 0.0000 0.0000 0.0000 1 As As2 8 0.0000 0.0000 0.5000 1 Se Se3 32 0.0030 0.1478 0.6949 1 ]
agm004498857
Ag3Ba2CdMg12
data_[Ba6Mg36Cd3Ag9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.9805] _cell_length_b [9.9805] _cell_length_c [19.8783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Mg12CdAg3] _chemical_formula_sum '[Ba6 Mg36 Cd3 Ag9]' _cell_volume [1714.8031] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.3990 1 Mg Mg1 18 0.0079 0.5039 0.6319 1 Mg Mg2 18 0.0492 0.5246 0.8162 1 Cd Cd3 3 0.0000 0.0000 0.0000 1 Ag Ag4 9 0.0000 0.5000 0.5000 1 ]
agm002528191
Ge3InMn
data_[Mn1In1Ge3] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6947] _cell_length_b [4.6947] _cell_length_c [4.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnInGe3] _chemical_formula_sum '[Mn1 In1 Ge3]' _cell_volume [103.4705] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Ge Ge2 3 0.0000 0.0000 0.5000 1 ]
agm003155780
BaCeZn
data_[Ba2Ce2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8686] _cell_length_b [3.8686] _cell_length_c [13.7041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BaCeZn] _chemical_formula_sum '[Ba2 Ce2 Zn2]' _cell_volume [205.0985] _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 2 0.0000 0.0000 0.0227 1 Ce Ce1 2 0.0000 0.0000 0.2922 1 Zn Zn2 2 0.0000 0.0000 0.6851 1 ]
agm004951770
Na2O6PbU
data_[Na6U3Pb3O18] 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 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.8067] _cell_length_b [5.8067] _cell_length_c [14.6932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Na2UPbO6] _chemical_formula_sum '[Na6 U3 Pb3 O18]' _cell_volume [429.0553] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.4519 1 Na Na1 3 0.0000 0.0000 0.9530 1 U U2 3 0.0000 0.0000 0.6819 1 Pb Pb3 3 0.0000 0.0000 0.1833 1 O O4 9 0.0037 0.4103 0.4258 1 O O5 9 0.0816 0.7308 0.2636 1 ]
agm005902055
Ga2Pr2Y
data_[Pr4Y2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8004] _cell_length_b [7.8004] _cell_length_c [4.5722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pr2YGa2] _chemical_formula_sum '[Pr4 Y2 Ga4]' _cell_volume [278.1998] _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 0.1740 0.6740 0.5000 1 Y Y1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1193 0.3807 0.0000 1 ]
agm002597966
NiSi3Sr
data_[Sr1Si3Ni1] 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 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3939] _cell_length_b [5.3939] _cell_length_c [5.3939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrSi3Ni] _chemical_formula_sum '[Sr1 Si3 Ni1]' _cell_volume [156.9279] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Si Si1 3 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 ]
agm004550019
AcCa2Sn2Tl2
data_[Ca6Ac3Tl6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3365] _cell_length_b [5.3365] _cell_length_c [27.2985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Ac(TlSn)2] _chemical_formula_sum '[Ca6 Ac3 Tl6 Sn6]' _cell_volume [673.2642] _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 [ Ca Ca0 6 0.0000 0.0000 0.1345 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.0000 0.0000 0.4311 1 Sn Sn3 6 0.0000 0.0000 0.2621 1 ]
agm003506385
Cd6MgSm2
data_[Sm2Mg1Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2683] _cell_length_b [6.2683] _cell_length_c [6.5110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sm2MgCd6] _chemical_formula_sum '[Sm2 Mg1 Cd6]' _cell_volume [221.5519] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.3333 0.6667 0.8637 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Cd Cd2 6 0.1762 0.3524 0.3289 1 ]
agm001959877
Er2IrTb
data_[Tb3Er6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7161] _cell_length_b [3.7161] _cell_length_c [31.3489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbEr2Ir] _chemical_formula_sum '[Tb3 Er6 Ir3]' _cell_volume [374.9140] _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 [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1135 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
agm005952541
F8MoNa3
data_[Na3Mo1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3357] _cell_length_b [5.3357] _cell_length_c [5.3357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3MoF8] _chemical_formula_sum '[Na3 Mo1 F8]' _cell_volume [151.9060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.5000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 F F2 8 0.2231 0.2231 0.2231 1 ]
agm005032843
CdRbS3Sb
data_[Rb2Cd2Sb2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.3741] _cell_length_b [4.1254] _cell_length_c [10.0252] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9652] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbCdSbS3] _chemical_formula_sum '[Rb2 Cd2 Sb2 S6]' _cell_volume [379.2716] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.1715 0.7500 0.2130 1 Cd Cd1 2 0.1081 0.7500 0.6033 1 Sb Sb2 2 0.3579 0.2500 0.8680 1 S S3 2 0.1644 0.7500 0.8657 1 S S4 2 0.1821 0.2500 0.4837 1 S S5 2 0.4226 0.2500 0.1179 1 ]
oqmd-5281862
CaK2O2
data_[K2Ca1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5463] _cell_length_b [3.5463] _cell_length_c [4.8868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K2CaO2] _chemical_formula_sum '[K2 Ca1 O2]' _cell_volume [53.2244] _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 0.3333 0.6667 0.5281 1 Ca Ca1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.0747 1 ]
agm003875138
Ir2PtTc
data_[Tc2Ir4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8675] _cell_length_b [3.8675] _cell_length_c [7.8773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcIr2Pt] _chemical_formula_sum '[Tc2 Ir4 Pt2]' _cell_volume [117.8256] _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 [ Tc Tc0 2 0.0000 0.5000 0.2500 1 Ir Ir1 2 0.0000 0.0000 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.7500 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
agm004368179
K2RhZr
data_[K2Zr1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0408] _cell_length_b [4.0408] _cell_length_c [6.1923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2ZrRh] _chemical_formula_sum '[K2 Zr1 Rh1]' _cell_volume [101.1079] _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 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
agm003849916
BeLi
data_[Li1Be1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.3157] _cell_length_b [2.3157] _cell_length_c [4.1419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiBe] _chemical_formula_sum '[Li1 Be1]' _cell_volume [22.2107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 ]
agm006084587
PmSc4Tm7
data_[Pm1Tm7Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9778] _cell_length_b [6.9041] _cell_length_c [8.4957] _cell_angle_alpha [90.0222] _cell_angle_beta [103.6647] _cell_angle_gamma [90.0580] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PmTm7Sc4] _chemical_formula_sum '[Pm1 Tm7 Sc4]' _cell_volume [340.7003] _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 1 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.2241 0.0002 0.6627 1 Tm Tm2 2 0.2827 0.7436 0.3396 1 Tm Tm3 2 0.4979 0.2543 0.0038 1 Tm Tm4 1 0.0000 0.5000 0.0000 1 Sc Sc5 2 0.2173 0.5000 0.6599 1 Sc Sc6 2 0.2761 0.2552 0.3384 1 ]
agm004076625
KSi2Sr
data_[K3Sr3Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6810] _cell_length_b [3.6810] _cell_length_c [31.0259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KSrSi2] _chemical_formula_sum '[K3 Sr3 Si6]' _cell_volume [364.0631] _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 0.5000 1 Sr Sr1 3 0.0000 0.0000 0.0000 1 Si Si2 6 0.0000 0.0000 0.2543 1 ]
agm003459631
Ac4Au2Ca
data_[Ca8Ac32Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [10.3650] _cell_length_b [12.8258] _cell_length_c [17.0813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ca(Ac2Au)2] _chemical_formula_sum '[Ca8 Ac32 Au16]' _cell_volume [2270.7763] _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 [ Ca Ca0 8 0.0000 0.0000 0.0000 1 Ac Ac1 32 0.0914 0.1372 0.8173 1 Au Au2 16 0.1250 0.1250 0.6250 1 ]
oqmd-8148292
MgN2OW
data_[Mg8W8N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5263] _cell_length_b [7.6179] _cell_length_c [10.7270] _cell_angle_alpha [90.0000] _cell_angle_beta [134.2530] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgWN2O] _chemical_formula_sum '[Mg8 W8 N16 O8]' _cell_volume [440.5217] _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 [ Mg Mg0 4 0.2448 0.5296 0.9983 1 Mg Mg1 4 0.2797 0.5257 0.5017 1 W W2 4 0.1967 0.7458 0.2186 1 W W3 4 0.2830 0.2346 0.2615 1 N N4 4 0.0801 0.1789 0.0018 1 N N5 4 0.1660 0.5057 0.1779 1 N N6 4 0.3191 0.0022 0.3290 1 N N7 4 0.4358 0.7289 0.6963 1 O O8 4 0.0828 0.7380 0.3402 1 O O9 4 0.4406 0.1710 0.9892 1 ]
agm003693775
Ho12Nd6Pr
data_[Pr3Nd18Ho36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.1179] _cell_length_b [11.1179] _cell_length_c [17.5197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr(NdHo2)6] _chemical_formula_sum '[Pr3 Nd18 Ho36]' _cell_volume [1875.4550] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Nd Nd1 18 0.0694 0.5347 0.7657 1 Ho Ho2 18 0.1043 0.5521 0.4144 1 Ho Ho3 18 0.1062 0.2124 0.4090 1 ]
agm002568510
NiPZr3
data_[Zr3Ni1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8187] _cell_length_b [4.8187] _cell_length_c [4.8187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Zr3NiP] _chemical_formula_sum '[Zr3 Ni1 P1]' _cell_volume [111.8872] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 ]
agm002928207
La2Pb2Ta
data_[La4Ta2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2241] _cell_length_b [4.2241] _cell_length_c [18.3128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2TaPb2] _chemical_formula_sum '[La4 Ta2 Pb4]' _cell_volume [326.7536] _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 0.0000 0.4081 1 Ta Ta1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]
oqmd-2554641
CrGaHgTi
data_[Ti4Cr4Ga4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4697] _cell_length_b [6.4697] _cell_length_c [6.4697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiCrGaHg] _chemical_formula_sum '[Ti4 Cr4 Ga4 Hg4]' _cell_volume [270.8044] _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 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
agm003828499
AsClP2
data_[As1P2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.6824] _cell_length_b [4.5465] _cell_length_c [6.0661] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9680] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [AsP2Cl] _chemical_formula_sum '[As1 P2 Cl1]' _cell_volume [98.5562] _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 [ As As0 1 0.7988 0.0000 0.3710 1 P P1 1 0.1937 0.0000 0.1109 1 P P2 1 0.4409 0.5000 0.1682 1 Cl Cl3 1 0.5665 0.5000 0.8499 1 ]
agm005421813
AlOs2
data_[Al4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.7926] _cell_length_b [2.8047] _cell_length_c [6.3902] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0261] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlOs2] _chemical_formula_sum '[Al4 Os8]' _cell_volume [171.6584] _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 2 0.0031 0.0000 0.0107 1 Al Al1 2 0.3207 0.0000 0.6488 1 Os Os2 2 0.1045 0.5000 0.7289 1 Os Os3 2 0.1728 0.5000 0.3347 1 Os Os4 2 0.2793 0.0000 0.0501 1 Os Os5 2 0.4529 0.5000 0.3935 1 ]
agm005643815
Co3Er8Rh2
data_[Er16Co6Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.3800] _cell_length_b [13.3856] _cell_length_c [4.6858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er8Co3Rh2] _chemical_formula_sum '[Er16 Co6 Rh4]' _cell_volume [588.3372] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.2488 0.1206 0.5000 1 Er Er1 4 0.0000 0.1214 0.0000 1 Er Er2 4 0.0000 0.3796 0.0000 1 Co Co3 4 0.2458 0.0000 0.0000 1 Co Co4 2 0.0000 0.0000 0.5000 1 Rh Rh5 4 0.0000 0.2494 0.5000 1 ]
oqmd-6727744
Au6HfNd
data_[Nd1Hf1Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.9611] _cell_length_b [6.2746] _cell_length_c [5.0760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NdHfAu6] _chemical_formula_sum '[Nd1 Hf1 Au6]' _cell_volume [158.0101] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.8336 1 Hf Hf1 1 0.0000 0.0000 0.1524 1 Au Au2 2 0.0000 0.2338 0.6597 1 Au Au3 2 0.5000 0.2281 0.3330 1 Au Au4 1 0.0000 0.5000 0.1848 1 Au Au5 1 0.5000 0.0000 0.8439 1 ]
agm002188717
Fe5SiSn
data_[Fe5Si1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1515] _cell_length_b [4.1515] _cell_length_c [5.4653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Fe5SiSn] _chemical_formula_sum '[Fe5 Si1 Sn1]' _cell_volume [94.1936] _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 4 0.0000 0.5000 0.2846 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 ]
agm002547378
Na3PPd
data_[Na3P1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3165] _cell_length_b [5.3165] _cell_length_c [5.3165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3PPd] _chemical_formula_sum '[Na3 P1 Pd1]' _cell_volume [150.2716] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.5000 1 P P1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
agm004851420
Ag2O4PtSi
data_[Si2Ag4Pt2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.8038] _cell_length_b [6.0084] _cell_length_c [6.6462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SiAg2PtO4] _chemical_formula_sum '[Si2 Ag4 Pt2 O8]' _cell_volume [231.7629] _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 [ Si Si0 2 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.2401 0.0000 0.0000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 O O3 8 0.2141 0.0000 0.3244 1 ]
oqmd-8893897
K2Se3V
data_[K4V2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0749] _cell_length_b [7.4445] _cell_length_c [8.6052] _cell_angle_alpha [74.2832] _cell_angle_beta [68.4861] _cell_angle_gamma [67.0786] _symmetry_Int_Tables_number [2] _chemical_formula_structural [K2VSe3] _chemical_formula_sum '[K4 V2 Se6]' _cell_volume [383.9960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0950 0.1907 0.1353 1 K K1 2 0.3441 0.5588 0.3083 1 V V2 2 0.3776 0.0506 0.6654 1 Se Se3 2 0.1662 0.3650 0.7193 1 Se Se4 2 0.2684 0.9479 0.4845 1 Se Se5 2 0.3798 0.8228 0.9050 1 ]
agm2000019538
Cl2Fe
data_[Fe2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.8006] _cell_length_b [19.4499] _cell_length_c [6.2219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [FeCl2] _chemical_formula_sum '[Fe2 Cl4]' _cell_volume [459.9238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0563 0.8386 1 Cl Cl1 2 0.0000 0.0542 0.4679 1 Cl Cl2 2 0.5000 0.1144 0.9436 1 ]
agm003116627
NaSrTa
data_[Na2Sr2Ta2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.4050] _cell_length_b [4.7905] _cell_length_c [13.9342] _cell_angle_alpha [88.4764] _cell_angle_beta [88.0498] _cell_angle_gamma [70.5479] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NaSrTa] _chemical_formula_sum '[Na2 Sr2 Ta2]' _cell_volume [214.1653] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.1451 0.2277 0.0897 1 Sr Sr1 2 0.4344 0.6915 0.3108 1 Ta Ta2 2 0.1396 0.2267 0.4810 1 ]
oqmd-6770499
GaKPtTl
data_[K4Tl4Ga4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.4437] _cell_length_b [13.0454] _cell_length_c [7.4555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [KTlGaPt] _chemical_formula_sum '[K4 Tl4 Ga4 Pt4]' _cell_volume [432.1960] _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 0.4422 0.2874 1 Tl Tl1 4 0.0000 0.1380 0.4374 1 Ga Ga2 4 0.0000 0.2128 0.0488 1 Pt Pt3 4 0.0000 0.2859 0.7264 1 ]
agm004994030
CeLaPrY2
data_[La2Ce2Pr2Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.6632] _cell_length_b [6.4682] _cell_length_c [6.1963] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6460] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [LaCePrY2] _chemical_formula_sum '[La2 Ce2 Pr2 Y4]' _cell_volume [344.1249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ce Ce1 2 0.0000 0.4531 0.2500 1 Pr Pr2 2 0.5000 0.1660 0.2500 1 Y Y3 4 0.3094 0.3255 0.7105 1 ]
agm001063975
CeNTc
data_[Ce2Tc2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.4302] _cell_length_b [3.4561] _cell_length_c [8.6788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CeTcN] _chemical_formula_sum '[Ce2 Tc2 N2]' _cell_volume [102.8881] _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 0.5000 0.6587 1 Tc Tc1 2 0.0000 0.0000 0.9880 1 N N2 2 0.0000 0.5000 0.3946 1 ]
agm005067370
CdCl5MnNa
data_[Na4Mn4Cd4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.5817] _cell_length_b [11.5558] _cell_length_c [9.5062] _cell_angle_alpha [90.0000] _cell_angle_beta [113.1002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaMnCdCl5] _chemical_formula_sum '[Na4 Mn4 Cd4 Cl20]' _cell_volume [867.1265] _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 0.3439 0.2500 1 Mn Mn1 4 0.0000 0.3177 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.1383 0.2006 0.6326 1 Cl Cl4 8 0.1723 0.4456 0.9403 1 Cl Cl5 4 0.0000 0.0957 0.2500 1 ]
agm005203205
AsCeFPd
data_[Ce2As2Pd2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0274] _cell_length_b [4.0274] _cell_length_c [8.6086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeAsPdF] _chemical_formula_sum '[Ce2 As2 Pd2 F2]' _cell_volume [139.6332] _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 0.5000 0.3121 1 As As1 2 0.0000 0.5000 0.8077 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 F F3 2 0.0000 0.0000 0.5000 1 ]
agm004306929
AsBaHg2
data_[Ba1Hg2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.8245] _cell_length_b [4.4879] _cell_length_c [6.0687] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3137] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaHg2As] _chemical_formula_sum '[Ba1 Hg2 As1]' _cell_volume [127.3217] _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 1 0.7503 0.5000 0.3383 1 Hg Hg1 1 0.0670 0.0000 0.9489 1 Hg Hg2 1 0.4167 0.5000 0.7728 1 As As3 1 0.2660 0.0000 0.4400 1 ]
agm005460161
Ta2Zr
data_[Zr4Ta8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.8243] _cell_length_b [16.7204] _cell_length_c [5.0499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ZrTa2] _chemical_formula_sum '[Zr4 Ta8]' _cell_volume [238.4694] _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 0.3783 0.2500 1 Ta Ta1 4 0.0000 0.0436 0.2500 1 Ta Ta2 4 0.0000 0.2894 0.7500 1 ]
oqmd-2591829
CuGeLuRe
data_[Lu4Cu4Re4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5161] _cell_length_b [7.5161] _cell_length_c [7.5161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCuReGe] _chemical_formula_sum '[Lu4 Cu4 Re4 Ge4]' _cell_volume [424.5981] _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 [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 ]
agm001593211
BaFeRb2Tl
data_[Rb2Ba1Tl1Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.2018] _cell_length_b [7.2018] _cell_length_c [4.8034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2BaTlFe] _chemical_formula_sum '[Rb2 Ba1 Tl1 Fe1]' _cell_volume [249.1302] _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 2 0.0000 0.5000 0.0000 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 ]
agm003757195
RbSn4Zn
data_[Rb4Zn4Sn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1269] _cell_length_b [7.7274] _cell_length_c [6.0384] _cell_angle_alpha [90.0000] _cell_angle_beta [105.5070] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbZnSn4] _chemical_formula_sum '[Rb4 Zn4 Sn16]' _cell_volume [770.0707] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2209 0.0000 0.1737 1 Zn Zn1 4 0.0412 0.5000 0.7392 1 Sn Sn2 8 0.0915 0.2030 0.5539 1 Sn Sn3 4 0.0000 0.2051 0.0000 1 Sn Sn4 4 0.1312 0.5000 0.2230 1 ]
agm001184728
AcAu4S
data_[Ac4Au16S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0609] _cell_length_b [8.0609] _cell_length_c [8.0609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcAu4S] _chemical_formula_sum '[Ac4 Au16 S4]' _cell_volume [523.7864] _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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Au Au1 16 0.1243 0.1243 0.6243 1 S S2 4 0.2500 0.2500 0.2500 1 ]
agm001473585
BFeTa2V
data_[Ta2V1Fe1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5501] _cell_length_b [4.5501] _cell_length_c [4.0832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2VFeB] _chemical_formula_sum '[Ta2 V1 Fe1 B1]' _cell_volume [84.5347] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 B B3 1 0.5000 0.5000 0.5000 1 ]
agm004619879
As6Ce3PuTh2
data_[Ce6Pu2Th4As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3153] _cell_length_b [12.6715] _cell_length_c [7.3256] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3Pu(ThAs3)2] _chemical_formula_sum '[Ce6 Pu2 Th4 As12]' _cell_volume [640.3332] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1672 0.5000 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Pu Pu2 2 0.0000 0.0000 0.0000 1 Th Th3 4 0.0000 0.3336 0.0000 1 As As4 8 0.2486 0.1653 0.2502 1 As As5 4 0.2469 0.0000 0.7494 1 ]
oqmd-9360922
Sr2Zn
data_[Sr4Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9784] _cell_length_b [3.9784] _cell_length_c [14.1445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2Zn] _chemical_formula_sum '[Sr4 Zn2]' _cell_volume [223.8708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.3681 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 ]
oqmd-4589202
BeNOSc
data_[Sc4Be4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [4.7312] _cell_length_b [7.0726] _cell_length_c [4.4950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [ScBeNO] _chemical_formula_sum '[Sc4 Be4 N4 O4]' _cell_volume [150.4105] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0179 0.6512 0.0390 1 Be Be1 4 0.0807 0.0967 0.9902 1 N N2 4 0.0149 0.6568 0.5442 1 O O3 4 0.1050 0.0710 0.6290 1 ]
agm2000061065
Te3TiV
data_[Ti1V1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2775] _cell_length_b [19.1596] _cell_length_c [6.4128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiVTe3] _chemical_formula_sum '[Ti1 V1 Te3]' _cell_volume [525.5629] _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 0.0000 0.5000 0.5188 1 V V1 1 0.0000 0.5000 0.0007 1 Te Te2 2 0.0000 0.3914 0.7585 1 Te Te3 1 0.5000 0.5000 0.2481 1 ]
agm005115341
BaInTe2
data_[Ba3In3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.6710] _cell_length_b [4.6710] _cell_length_c [24.0212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaInTe2] _chemical_formula_sum '[Ba3 In3 Te6]' _cell_volume [453.8940] _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 0.4995 1 In In1 3 0.0000 0.0000 0.3324 1 Te Te2 3 0.0000 0.0000 0.7407 1 Te Te3 3 0.0000 0.0000 0.9275 1 ]
agm005576437
Hg3K3Pd2
data_[K12Hg12Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0907] _cell_length_b [16.5133] _cell_length_c [6.4978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K3Hg3Pd2] _chemical_formula_sum '[K12 Hg12 Pd8]' _cell_volume [975.4421] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0398 0.6042 0.6142 1 K K1 4 0.1956 0.7500 0.0995 1 Hg Hg2 8 0.1738 0.5404 0.1186 1 Hg Hg3 4 0.1549 0.2500 0.0683 1 Pd Pd4 8 0.1164 0.0993 0.8895 1 ]
mp-2715628
HfNaNbO12P2Si
data_[Na12Hf12Nb12Si12P24O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [15.3450] _cell_length_b [8.8593] _cell_length_c [23.1062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0786] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [NaHfNbSi(PO6)2] _chemical_formula_sum '[Na12 Hf12 Nb12 Si12 P24 O144]' _cell_volume [3141.1937] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0016 0.0005 0.5010 1 Na Na1 4 0.1680 0.4989 0.6676 1 Na Na2 4 0.3328 0.0014 0.8344 1 Hf Hf3 4 0.1683 0.4951 0.8130 1 Hf Hf4 4 0.3303 0.0012 0.9797 1 Hf Hf5 4 0.4991 0.4991 0.1464 1 Nb Nb6 4 0.1660 0.4983 0.0208 1 Nb Nb7 4 0.3316 0.0072 0.6875 1 Nb Nb8 4 0.4999 0.4986 0.8541 1 Si Si9 4 0.1667 0.2093 0.9163 1 Si Si10 4 0.1870 0.1456 0.5823 1 Si Si11 4 0.3551 0.3573 0.7495 1 P P12 4 0.0230 0.3563 0.4162 1 P P13 4 0.1440 0.1441 0.2497 1 P P14 4 0.3108 0.3564 0.4165 1 P P15 4 0.3332 0.2873 0.0834 1 P P16 4 0.4772 0.1437 0.5830 1 P P17 4 0.4992 0.2117 0.2498 1 O O18 4 0.0143 0.1811 0.4095 1 O O19 4 0.0148 0.1913 0.6962 1 O O20 4 0.0646 0.4230 0.3623 1 O O21 4 0.0692 0.4309 0.0763 1 O O22 4 0.0784 0.3925 0.7576 1 O O23 4 0.0788 0.1042 0.9082 1 O O24 4 0.0810 0.3836 0.4712 1 O O25 4 0.0889 0.1148 0.1960 1 O O26 4 0.0922 0.0725 0.5905 1 O O27 4 0.1015 0.0701 0.3044 1 O O28 4 0.1516 0.3202 0.9736 1 O O29 4 0.1542 0.3146 0.2578 1 O O30 4 0.1798 0.3301 0.5749 1 O O31 4 0.1805 0.3144 0.8605 1 O O32 4 0.2337 0.0718 0.5271 1 O O33 4 0.2363 0.0718 0.2425 1 O O34 4 0.2505 0.3887 0.0755 1 O O35 4 0.2510 0.1124 0.6400 1 O O36 4 0.2517 0.1036 0.9228 1 O O37 4 0.2549 0.3816 0.3626 1 O O38 4 0.2591 0.4285 0.7562 1 O O39 4 0.2672 0.4286 0.4709 1 O O40 4 0.3188 0.1874 0.1378 1 O O41 4 0.3242 0.1859 0.4242 1 O O42 4 0.3476 0.1704 0.7422 1 O O43 4 0.3480 0.1915 0.0292 1 O O44 4 0.3999 0.4274 0.6932 1 O O45 4 0.4024 0.4311 0.4092 1 O O46 4 0.4127 0.3909 0.0903 1 O O47 4 0.4162 0.1131 0.2426 1 O O48 4 0.4177 0.3874 0.8070 1 O O49 4 0.4228 0.1155 0.5290 1 O O50 4 0.4324 0.0748 0.9245 1 O O51 4 0.4345 0.0703 0.6378 1 O O52 4 0.4860 0.3144 0.3043 1 O O53 4 0.4889 0.3141 0.5909 1 ]
agm002232351
K2P2Ru
data_[K8P8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.3713] _cell_length_b [15.4836] _cell_length_c [5.2607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2P2Ru] _chemical_formula_sum '[K8 P8 Ru4]' _cell_volume [518.9706] _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 0.2159 0.2500 1 K K1 4 0.0000 0.4257 0.7500 1 P P2 8 0.1714 0.8873 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
agm2000139302
FeTe4Zr
data_[Zr2Fe2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.6143] _cell_length_b [3.7656] _cell_length_c [18.8068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrFeTe4] _chemical_formula_sum '[Zr2 Fe2 Te8]' _cell_volume [893.3219] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3655 0.2500 0.5009 1 Fe Fe1 2 0.1439 0.7500 0.4960 1 Te Te2 2 0.0431 0.2500 0.5673 1 Te Te3 2 0.1889 0.2500 0.4041 1 Te Te4 2 0.2753 0.7500 0.6012 1 Te Te5 2 0.4553 0.7500 0.3994 1 ]
agm003894008
ClPSi2
data_[Si4P2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.0074] _cell_length_b [3.3456] _cell_length_c [5.7570] _cell_angle_alpha [90.0000] _cell_angle_beta [95.8228] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Si2PCl] _chemical_formula_sum '[Si4 P2 Cl2]' _cell_volume [191.7558] _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 [ Si Si0 2 0.0439 0.0000 0.9996 1 Si Si1 2 0.3646 0.0000 0.0814 1 P P2 2 0.1969 0.5000 0.9679 1 Cl Cl3 2 0.3946 0.0000 0.4511 1 ]
agm001658901
AuMg2RbTl
data_[Rb1Mg2Tl1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3270] _cell_length_b [5.3270] _cell_length_c [5.6942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMg2TlAu] _chemical_formula_sum '[Rb1 Mg2 Tl1 Au1]' _cell_volume [161.5809] _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 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
agm003840965
AsAu2Br
data_[As2Au4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1164] _cell_length_b [4.7199] _cell_length_c [11.5030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AsAu2Br] _chemical_formula_sum '[As2 Au4 Br2]' _cell_volume [169.1977] _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 [ As As0 2 0.0000 0.5000 0.5000 1 Au Au1 4 0.0000 0.0000 0.2107 1 Br Br2 2 0.0000 0.5000 0.0000 1 ]
agm002953459
Al2Cu2W
data_[Al4Cu4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0895] _cell_length_b [7.0895] _cell_length_c [2.7356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Al2Cu2W] _chemical_formula_sum '[Al4 Cu4 W2]' _cell_volume [137.4907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1389 0.3611 0.0000 1 Cu Cu1 4 0.1583 0.6583 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 ]
agm2000055052
Cl3FRe
data_[Re2Cl6F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [19.5543] _cell_length_b [3.3726] _cell_length_c [11.8987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ReCl3F] _chemical_formula_sum '[Re2 Cl6 F2]' _cell_volume [784.7117] _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 [ Re Re0 2 0.5000 0.0000 0.7889 1 Cl Cl1 4 0.3835 0.0000 0.7749 1 Cl Cl2 2 0.5000 0.0000 0.4278 1 F F3 2 0.5000 0.0000 0.1785 1 ]
agm002449453
ClMo3Ni
data_[Ni1Mo3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3601] _cell_length_b [4.3601] _cell_length_c [4.3601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NiMo3Cl] _chemical_formula_sum '[Ni1 Mo3 Cl1]' _cell_volume [82.8848] _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 [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Mo Mo1 3 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 ]
agm004942761
BaCs2S6U
data_[Cs8Ba4U4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2813] _cell_length_b [11.2813] _cell_length_c [11.2813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2BaUS6] _chemical_formula_sum '[Cs8 Ba4 U4 S24]' _cell_volume [1435.7573] _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 [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 U U2 4 0.0000 0.0000 0.5000 1 S S3 24 0.0000 0.0000 0.2755 1 ]
agm004681093
Ag3GeI8Tl3
data_[Tl9Ag9Ge3I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9997] _cell_length_b [8.9997] _cell_length_c [24.1461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl3Ag3GeI8] _chemical_formula_sum '[Tl9 Ag9 Ge3 I24]' _cell_volume [1693.6876] _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 [ Tl Tl0 9 0.0000 0.5000 0.5000 1 Ag Ag1 9 0.0000 0.5000 0.0000 1 Ge Ge2 3 -0.0000 -0.0000 0.0000 1 I I3 18 0.0028 0.5014 0.7355 1 I I4 6 0.0000 0.0000 0.2647 1 ]
agm004791193
Al2ErPd4Si
data_[Er3Al6Si3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3095] _cell_length_b [4.3095] _cell_length_c [24.8439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErAl2SiPd4] _chemical_formula_sum '[Er3 Al6 Si3 Pd12]' _cell_volume [399.5837] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.0000 0.0000 1 Al Al1 6 0.0000 0.0000 0.2464 1 Si Si2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 6 0.0000 0.0000 0.1354 1 Pd Pd4 6 0.0000 0.0000 0.4025 1 ]
agm003976504
AlBrW
data_[Al1W1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0194] _cell_length_b [3.0194] _cell_length_c [7.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AlWBr] _chemical_formula_sum '[Al1 W1 Br1]' _cell_volume [60.4569] _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 [ Al Al0 1 0.3333 0.6667 0.9432 1 W W1 1 0.6667 0.3333 0.6557 1 Br Br2 1 0.0000 0.0000 0.4011 1 ]
agm004782030
IrN4PmPu2
data_[Pm4Pu8Ir4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3848] _cell_length_b [11.6644] _cell_length_c [11.7275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmPu2IrN4] _chemical_formula_sum '[Pm4 Pu8 Ir4 N16]' _cell_volume [463.0161] _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 [ Pm Pm0 4 0.0000 0.1098 0.7500 1 Pu Pu1 8 0.0000 0.3704 0.5517 1 Ir Ir2 4 0.0000 0.1517 0.2500 1 N N3 8 0.0000 0.2706 0.1139 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4539 0.7500 1 ]
agm001120010
PrPt2Th
data_[Pr1Th1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6515] _cell_length_b [3.6515] _cell_length_c [7.2863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrThPt2] _chemical_formula_sum '[Pr1 Th1 Pt2]' _cell_volume [97.1510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.5000 1 Th Th1 1 0.5000 0.5000 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.2213 1 ]
agm003413697
Ac2HgIn3
data_[Ac2In3Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0724] _cell_length_b [5.1010] _cell_length_c [8.8614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ac2In3Hg] _chemical_formula_sum '[Ac2 In3 Hg1]' _cell_volume [184.0788] _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 0.4968 1 Ac Ac1 1 0.0000 0.5000 0.0038 1 In In2 1 0.5000 0.0000 0.1686 1 In In3 1 0.5000 0.0000 0.8330 1 In In4 1 0.5000 0.5000 0.6643 1 Hg Hg5 1 0.5000 0.5000 0.3334 1 ]
agm001049622
PbPdSc
data_[Sc4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5030] _cell_length_b [3.5030] _cell_length_c [22.2613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ScPdPb] _chemical_formula_sum '[Sc4 Pd4 Pb4]' _cell_volume [273.1632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.1591 1 Pd Pd1 4 0.0000 0.0000 0.2859 1 Pb Pb2 4 0.0000 0.0000 0.4296 1 ]
agm005949675
AgPu2Si2
data_[Pu4Si4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8838] _cell_length_b [6.8838] _cell_length_c [4.4004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pu2Si2Ag] _chemical_formula_sum '[Pu4 Si4 Ag2]' _cell_volume [208.5153] _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 [ Pu Pu0 4 0.1674 0.6674 0.5000 1 Si Si1 4 0.1259 0.3741 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
agm003684748
Cu12Ga6Sr
data_[Sr3Ga18Cu36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.8047] _cell_length_b [10.8047] _cell_length_c [8.7017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr(GaCu2)6] _chemical_formula_sum '[Sr3 Ga18 Cu36]' _cell_volume [879.7611] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Ga Ga1 18 0.0555 0.5278 0.2521 1 Cu Cu2 18 0.0000 0.3874 0.5000 1 Cu Cu3 18 0.0932 0.1865 0.3020 1 ]
agm003854621
CuOsTe2
data_[Cu1Te2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3234] _cell_length_b [4.6742] _cell_length_c [4.8970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuTe2Os] _chemical_formula_sum '[Cu1 Te2 Os1]' _cell_volume [76.0725] _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 [ Cu Cu0 1 0.5000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.0000 0.5000 0.5000 1 Os Os3 1 0.5000 0.0000 0.5000 1 ]
agm001511462
CaClSbZr2
data_[Ca1Zr2Sb1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8356] _cell_length_b [4.8356] _cell_length_c [5.1506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaZr2SbCl] _chemical_formula_sum '[Ca1 Zr2 Sb1 Cl1]' _cell_volume [120.4359] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
agm005111210
IrPm2Se
data_[Pm6Ir3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0962] _cell_length_b [4.0962] _cell_length_c [21.9286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pm2IrSe] _chemical_formula_sum '[Pm6 Ir3 Se3]' _cell_volume [318.6396] _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 3 0.0000 0.0000 0.0745 1 Pm Pm1 3 0.0000 0.0000 0.2593 1 Ir Ir2 3 0.0000 0.0000 0.6662 1 Se Se3 3 0.0000 0.0000 0.5000 1 ]
agm001129548
HgPaSe2
data_[Pa1Hg1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5396] _cell_length_b [3.5396] _cell_length_c [8.8278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaHgSe2] _chemical_formula_sum '[Pa1 Hg1 Se2]' _cell_volume [110.6031] _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 [ Pa Pa0 1 0.5000 0.5000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.0000 0.1816 1 ]
agm003511687
Hf7NbPb2
data_[Hf28Nb4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3024] _cell_length_b [10.3024] _cell_length_c [10.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Hf7NbPb2] _chemical_formula_sum '[Hf28 Nb4 Pb8]' _cell_volume [1093.4891] _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 24 0.0000 0.0000 0.2468 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 Pb Pb3 8 0.2500 0.2500 0.2500 1 ]
agm004408075
AgBa2Os
data_[Ba6Ag3Os3] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4638] _cell_length_b [4.4638] _cell_length_c [25.4600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2AgOs] _chemical_formula_sum '[Ba6 Ag3 Os3]' _cell_volume [439.3299] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2606 1 Ag Ag1 3 -0.0000 -0.0000 0.5000 1 Os Os2 3 0.0000 0.0000 0.0000 1 ]
agm004923761
Ac2BeO6V
data_[Ac12Be6V6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5302] _cell_length_b [5.5302] _cell_length_c [26.9463] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2BeVO6] _chemical_formula_sum '[Ac12 Be6 V6 O36]' _cell_volume [713.6818] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.1288 1 Ac Ac1 6 0.0000 0.0000 0.2889 1 Be Be2 3 -0.0000 -0.0000 0.5000 1 Be Be3 3 0.0000 0.0000 0.0000 1 V V4 6 0.0000 0.0000 0.4117 1 O O5 18 0.0079 0.5040 0.7072 1 O O6 18 0.0150 0.5075 0.1248 1 ]