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agm002000902
Hf2PrSe
data_[Pr3Hf6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hf 1.3000 1.5500 0.8500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3330] _cell_length_b [3.3330] _cell_length_c [30.7067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrHf2Se] _chemical_formula_sum '[Pr3 Hf6 Se3]' _cell_volume [295.4120] _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 Hf Hf1 6 0.0000 0.0000 0.1031 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-6629883
FeMnSn4
data_[Mn2Fe2Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [6.5951] _cell_length_b [6.5951] _cell_length_c [5.3614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [97] _chemical_formula_structural [MnFeSn4] _chemical_formula_sum '[Mn2 Fe2 Sn8]' _cell_volume [233.1970] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 Sn Sn2 8 0.1622 0.3378 0.2500 1 ]
agm005698098
CsSnTl2
data_[Cs4Tl8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [15.4193] _cell_length_b [5.0909] _cell_length_c [8.6783] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7092] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CsTl2Sn] _chemical_formula_sum '[Cs4 Tl8 Sn4]' _cell_volume [661.8316] _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 2 0.0046 0.0000 0.3614 1 Cs Cs1 2 0.1417 0.5000 0.0002 1 Tl Tl2 2 0.2171 0.0000 0.7098 1 Tl Tl3 2 0.2447 0.5000 0.4873 1 Tl Tl4 2 0.3843 0.0000 0.0458 1 Tl Tl5 2 0.4351 0.0000 0.6428 1 Sn Sn6 2 0.2794 0.0000 0.3294 1 Sn Sn7 2 0.3723 0.5000 0.8265 1 ]
agm005430870
RuSe
data_[Ru6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.6144] _cell_length_b [3.0981] _cell_length_c [7.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [RuSe] _chemical_formula_sum '[Ru6 Se6]' _cell_volume [197.8952] _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 [ Ru Ru0 2 0.0290 0.0000 0.0394 1 Ru Ru1 2 0.3341 0.0000 0.6801 1 Ru Ru2 2 0.3836 0.0000 0.2835 1 Se Se3 2 0.1553 0.5000 0.3126 1 Se Se4 2 0.2667 0.5000 0.9311 1 Se Se5 2 0.4980 0.5000 0.5865 1 ]
agm001142707
ErLi2Sm
data_[Li2Sm1Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7200] _cell_length_b [3.7200] _cell_length_c [7.4847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2SmEr] _chemical_formula_sum '[Li2 Sm1 Er1]' _cell_volume [103.5729] _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 2 0.0000 0.0000 0.2551 1 Sm Sm1 1 0.5000 0.5000 0.0000 1 Er Er2 1 0.5000 0.5000 0.5000 1 ]
agm004232934
KSbSi2
data_[K2Si4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5522] _cell_length_b [4.5522] _cell_length_c [9.0422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KSi2Sb] _chemical_formula_sum '[K2 Si4 Sb2]' _cell_volume [187.3747] _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 Si Si1 4 0.0000 0.5000 0.2500 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 ]
agm004643266
Cs3DyPu2S6
data_[Cs6Dy2Pu4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1880] _cell_length_b [12.4499] _cell_length_c [8.3934] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5871] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Dy(PuS3)2] _chemical_formula_sum '[Cs6 Dy2 Pu4 S12]' _cell_volume [719.8719] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1662 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Pu Pu3 4 0.0000 0.3333 0.0000 1 S S4 8 0.2261 0.1659 0.1805 1 S S5 4 0.2283 0.5000 0.1803 1 ]
agm004637390
Ca2HfNa3Se6
data_[Na6Ca4Hf2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1451] _cell_length_b [12.3884] _cell_length_c [7.3389] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Ca2HfSe6] _chemical_formula_sum '[Na6 Ca4 Hf2 Se12]' _cell_volume [613.6446] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1704 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Ca Ca2 4 0.0000 0.3332 0.0000 1 Hf Hf3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2306 0.1543 0.2283 1 Se Se5 4 0.2319 0.0000 0.7740 1 ]
agm001350191
AgLiMgSb
data_[Li4Mg4Ag4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8630] _cell_length_b [6.8630] _cell_length_c [6.8630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMgAgSb] _chemical_formula_sum '[Li4 Mg4 Ag4 Sb4]' _cell_volume [323.2483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
oqmd-8986892
N3Nb2Sn3V4
data_[Nb8V16Sn12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4837] _cell_length_b [5.4646] _cell_length_c [13.5132] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3715] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nb2V4(SnN)3] _chemical_formula_sum '[Nb8 V16 Sn12 N12]' _cell_volume [681.3326] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.0540 0.4187 0.4165 1 V V1 8 0.1070 0.0885 0.5736 1 V V2 8 0.2286 0.0817 0.9262 1 Sn Sn3 8 0.1762 0.4082 0.7504 1 Sn Sn4 4 0.0000 0.0649 0.2500 1 N N5 8 0.0890 0.2326 1.0000 1 N N6 4 0.2500 0.2500 0.5000 1 ]
agm006083356
NiTb4Te3
data_[Tb8Ni2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8924] _cell_length_b [12.2449] _cell_length_c [4.1548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb4NiTe3] _chemical_formula_sum '[Tb8 Ni2 Te6]' _cell_volume [452.3975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2325 0.5000 1 Tb Tb1 4 0.2080 0.0000 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 Te Te3 4 0.2500 0.2500 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 ]
mp-1047865
MgNi3O13P3
data_[Mg2Ni6P6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4586] _cell_length_b [6.2170] _cell_length_c [10.2013] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2818] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [MgNi3P3O13] _chemical_formula_sum '[Mg2 Ni6 P6 O26]' _cell_volume [465.4404] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.3642 0.7500 0.8301 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Ni Ni2 2 0.2374 0.2500 0.5644 1 Ni Ni3 2 0.3603 0.7500 0.2007 1 P P4 2 0.2092 0.7500 0.4884 1 P P5 2 0.2637 0.2500 0.2370 1 P P6 2 0.3178 0.2500 0.8864 1 O O7 4 0.2134 0.0373 0.8969 1 O O8 4 0.2460 0.5620 0.5908 1 O O9 4 0.3925 0.0631 0.2109 1 O O10 2 0.0190 0.7500 0.4030 1 O O11 2 0.0898 0.2500 0.1269 1 O O12 2 0.1238 0.7500 0.0957 1 O O13 2 0.2036 0.2500 0.3704 1 O O14 2 0.3512 0.7500 0.3965 1 O O15 2 0.3742 0.2500 0.7461 1 O O16 2 0.4918 0.7500 0.0243 1 ]
agm005549182
Co15Mn2Np2
data_[Np6Mn6Co45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2820] _cell_length_b [8.2820] _cell_length_c [12.1043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Np2Mn2Co15] _chemical_formula_sum '[Np6 Mn6 Co45]' _cell_volume [719.0122] _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 [ Np Np0 6 0.0000 0.0000 0.3456 1 Mn Mn1 6 0.0000 0.0000 0.1060 1 Co Co2 18 0.0000 0.2919 0.0000 1 Co Co3 18 0.0046 0.5023 0.1494 1 Co Co4 9 0.0000 0.5000 0.5000 1 ]
agm003557581
DyEr3Te4
data_[Dy2Er6Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [9.2466] _cell_length_b [7.8633] _cell_length_c [8.2189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [DyEr3Te4] _chemical_formula_sum '[Dy2 Er6 Te8]' _cell_volume [597.5852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.8797 0.0411 1 Er Er1 4 0.2000 0.2883 0.0384 1 Er Er2 2 0.0000 0.1593 0.4065 1 Te Te3 4 0.2245 0.6427 0.8903 1 Te Te4 2 0.0000 0.1539 0.7801 1 Te Te5 2 0.0000 0.7779 0.3995 1 ]
agm004547454
Hg2Li2Sn2Y
data_[Li6Y3Sn6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6655] _cell_length_b [4.6655] _cell_length_c [25.2104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Y(SnHg)2] _chemical_formula_sum '[Li6 Y3 Sn6 Hg6]' _cell_volume [475.2388] _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 0.1420 1 Y Y1 3 0.0000 0.0000 0.0000 1 Sn Sn2 6 0.0000 0.0000 0.2667 1 Hg Hg3 6 0.0000 0.0000 0.4417 1 ]
agm002633844
AlNb2Ru
data_[Nb8Al4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4120] _cell_length_b [6.4120] _cell_length_c [6.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2AlRu] _chemical_formula_sum '[Nb8 Al4 Ru4]' _cell_volume [263.6167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
agm003308938
Nd2Rh2Zn3
data_[Nd4Zn6Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0129] _cell_length_b [4.1429] _cell_length_c [7.2531] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Zn3Rh2] _chemical_formula_sum '[Nd4 Zn6 Rh4]' _cell_volume [277.4898] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1422 0.0000 0.7661 1 Zn Zn1 4 0.1407 0.5000 0.4409 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Rh Rh3 4 0.1363 0.0000 0.1950 1 ]
agm005818426
TcTh2Zn16
data_[Th6Zn48Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [9.1080] _cell_length_b [9.1080] _cell_length_c [13.1382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Th2Zn16Tc] _chemical_formula_sum '[Th6 Zn48 Tc3]' _cell_volume [943.8761] _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 [ Th Th0 3 0.0000 0.0000 0.3434 1 Th Th1 3 0.0000 0.0000 0.6756 1 Zn Zn2 18 0.0000 0.2831 0.9976 1 Zn Zn3 9 0.0038 0.5019 0.1514 1 Zn Zn4 9 0.0041 0.5021 0.4989 1 Zn Zn5 9 0.1717 0.3434 0.1837 1 Zn Zn6 3 0.0000 0.0000 0.0999 1 Tc Tc7 3 0.0000 0.0000 0.8936 1 ]
oqmd-9443614
Dy2HoPm3
data_[Pm12Dy8Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.8031] _cell_length_b [6.2370] _cell_length_c [11.5768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm3Dy2Ho] _chemical_formula_sum '[Pm12 Dy8 Ho4]' _cell_volume [780.0281] _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 8 0.1664 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.0000 1 Dy Dy2 8 0.1667 0.3334 0.2500 1 Ho Ho3 4 0.0000 0.1667 0.7500 1 ]
agm005100559
CdHfO6Ta
data_[Hf2Ta2Cd2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.9649] _cell_length_b [4.9649] _cell_length_c [9.7552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [HfTaCdO6] _chemical_formula_sum '[Hf2 Ta2 Cd2 O12]' _cell_volume [240.4640] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.6653 1 Ta Ta1 2 0.0000 0.0000 0.3364 1 Cd Cd2 2 0.0000 0.0000 0.9995 1 O O3 4 0.1799 0.8201 0.4942 1 O O4 4 0.2060 0.7940 0.1929 1 O O5 4 0.2166 0.7834 0.8123 1 ]
agm002280705
As2GdH2O6
data_[Gd1As2H2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [5.6873] _cell_length_b [5.6873] _cell_length_c [5.7546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [GdAs2(HO3)2] _chemical_formula_sum '[Gd1 As2 H2 O6]' _cell_volume [161.1975] _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 1 0.0000 0.0000 0.0000 1 As As1 2 0.3333 0.6667 0.6802 1 H H2 2 0.3333 0.6667 0.4146 1 O O3 6 0.0701 0.3609 0.7721 1 ]
agm004552168
Ce2TbTl2Zn2
data_[Tb3Ce6Tl6Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5957] _cell_length_b [4.5957] _cell_length_c [27.8035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbCe2(TlZn)2] _chemical_formula_sum '[Tb3 Ce6 Tl6 Zn6]' _cell_volume [508.5394] _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 Ce Ce1 6 0.0000 0.0000 0.1438 1 Tl Tl2 6 0.0000 0.0000 0.2703 1 Zn Zn3 6 0.0000 0.0000 0.4199 1 ]
agm001261405
MgPrSi
data_[Pr1Mg1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4715] _cell_length_b [4.4715] _cell_length_c [4.2358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [PrMgSi] _chemical_formula_sum '[Pr1 Mg1 Si1]' _cell_volume [73.3461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.6667 0.3333 0.0000 1 Mg Mg1 1 0.3333 0.6667 0.5000 1 Si Si2 1 0.0000 0.0000 0.5000 1 ]
agm005524226
K4Mg5
data_[K8Mg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [10.6149] _cell_length_b [10.6149] _cell_length_c [7.1948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [K4Mg5] _chemical_formula_sum '[K8 Mg10]' _cell_volume [702.0692] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.3280 0.2500 1 K K1 2 0.0000 0.0000 0.0000 1 Mg Mg2 6 0.0000 0.3606 0.7500 1 Mg Mg3 4 0.3333 0.6667 0.5000 1 ]
mp-1518641
BiKNbO6Zr
data_[K4Zr4Nb4Bi4O24] 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 Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2726] _cell_length_b [8.2726] _cell_length_c [8.2726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KZrNbBiO6] _chemical_formula_sum '[K4 Zr4 Nb4 Bi4 O24]' _cell_volume [566.1392] _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 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.2500 0.2500 0.2500 1 O O4 24 0.0000 0.0000 0.2443 1 ]
agm004795445
Au4Cd2ErPr
data_[Pr3Er3Cd6Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9909] _cell_length_b [4.9909] _cell_length_c [24.4211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrEr(CdAu2)2] _chemical_formula_sum '[Pr3 Er3 Cd6 Au12]' _cell_volume [526.8160] _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 Er Er1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 6 0.0000 0.0000 0.2505 1 Au Au3 6 0.0000 0.0000 0.1301 1 Au Au4 6 0.0000 0.0000 0.3799 1 ]
agm002585439
Bi3MnS
data_[Mn1Bi3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3699] _cell_length_b [5.3699] _cell_length_c [5.3699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnBi3S] _chemical_formula_sum '[Mn1 Bi3 S1]' _cell_volume [154.8467] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Bi Bi1 3 0.0000 0.0000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
agm1000009895
Mn3P2
data_[Mn12P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [17.2073] _cell_length_b [29.8039] _cell_length_c [4.5227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [66] _chemical_formula_structural [Mn3P2] _chemical_formula_sum '[Mn12 P8]' _cell_volume [2319.4506] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.1151 0.4672 0.5000 1 Mn Mn1 4 0.0000 0.5000 0.2500 1 P P2 8 0.1008 0.4546 0.0000 1 ]
agm003332689
I3Li2Se4
data_[Li2Se4I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.5257] _cell_length_b [6.5604] _cell_length_c [11.8398] _cell_angle_alpha [101.8677] _cell_angle_beta [93.0152] _cell_angle_gamma [109.3744] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Se4I3] _chemical_formula_sum '[Li2 Se4 I3]' _cell_volume [321.7423] _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 2 0.3234 0.6666 0.4260 1 Se Se1 2 0.0727 0.1156 0.5923 1 Se Se2 2 0.2049 0.4673 0.0485 1 I I3 2 0.3274 0.6152 0.6608 1 I I4 1 0.0000 0.0000 0.0000 1 ]
oqmd-6746528
CuIn2LiS4
data_[Li2In4Cu2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.6171] _cell_length_b [5.6171] _cell_length_c [11.3026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LiIn2CuS4] _chemical_formula_sum '[Li2 In4 Cu2 S8]' _cell_volume [356.6132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7500 1 In In1 2 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.2500 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 S S4 8 0.2309 0.2417 0.8787 1 ]
mp-1045921
O8Ta2TiZn2
data_[Ta8Ti4Zn8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [19.4097] _cell_length_b [5.9289] _cell_length_c [5.3052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1681] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ta2TiZn2O8] _chemical_formula_sum '[Ta8 Ti4 Zn8 O32]' _cell_volume [610.5008] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.1145 0.1494 0.2666 1 Ti Ti1 4 0.0000 0.3699 0.7500 1 Zn Zn2 8 0.2177 0.3475 0.7742 1 O O3 8 0.0577 0.3758 0.4081 1 O O4 8 0.0684 0.1278 0.9247 1 O O5 8 0.1755 0.1043 0.5735 1 O O6 8 0.1935 0.3468 0.1446 1 ]
agm003092221
InLiSn
data_[Li4In4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.4058] _cell_length_b [9.5665] _cell_length_c [6.0383] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4702] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [LiInSn] _chemical_formula_sum '[Li4 In4 Sn4]' _cell_volume [281.9192] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.4367 0.5000 1 Li Li1 2 0.0000 0.6775 0.0000 1 In In2 2 0.0000 0.1060 0.5000 1 In In3 2 0.0000 0.7676 0.5000 1 Sn Sn4 2 0.0000 0.0098 0.0000 1 Sn Sn5 2 0.0000 0.3450 0.0000 1 ]
agm005058344
Ho4InNTl
data_[Ho16Tl4In4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.6862] _cell_length_b [15.7249] _cell_length_c [6.6882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho4TlInN] _chemical_formula_sum '[Ho16 Tl4 In4 N4]' _cell_volume [703.2042] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.2500 0.2500 0.0000 1 Ho Ho1 4 0.0000 0.0871 0.2500 1 Ho Ho2 4 0.0000 0.4117 0.2500 1 Tl Tl3 4 0.0000 0.1118 0.7500 1 In In4 4 0.0000 0.3875 0.7500 1 N N5 4 0.0000 0.2504 0.2500 1 ]
agm004554081
Ca2Hg2In2Nd
data_[Ca6Nd3In6Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9781] _cell_length_b [4.9781] _cell_length_c [28.4506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2Nd(InHg)2] _chemical_formula_sum '[Ca6 Nd3 In6 Hg6]' _cell_volume [610.5796] _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 0.1275 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 In In2 6 0.0000 0.0000 0.2569 1 Hg Hg3 6 0.0000 0.0000 0.3912 1 ]
agm005099781
AsCl6CoNa
data_[Na1Co1As1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.4254] _cell_length_b [6.4254] _cell_length_c [6.2398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [NaCoAsCl6] _chemical_formula_sum '[Na1 Co1 As1 Cl6]' _cell_volume [223.1016] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Co Co1 1 0.3333 0.6667 0.5000 1 As As2 1 0.6667 0.3333 0.5000 1 Cl Cl3 6 0.0084 0.3653 0.7227 1 ]
agm004689981
CeNa3Pm3Se8
data_[Na9Ce3Pm9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5042] _cell_length_b [8.5042] _cell_length_c [21.0001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3CePm3Se8] _chemical_formula_sum '[Na9 Ce3 Pm9 Se24]' _cell_volume [1315.2949] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Ce Ce1 3 -0.0000 -0.0000 0.0000 1 Pm Pm2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0072 0.5036 0.7425 1 Se Se4 6 0.0000 0.0000 0.2548 1 ]
agm006053277
K6Na3O
data_[K24Na12O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [8.0764] _cell_length_b [20.4769] _cell_length_c [12.1637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K6Na3O] _chemical_formula_sum '[K24 Na12 O4]' _cell_volume [2011.6397] _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 0.2257 0.1065 0.4559 1 K K1 8 0.2336 0.2334 0.6761 1 K K2 4 0.0000 0.0826 0.7416 1 K K3 4 0.0000 0.2757 0.4448 1 Na Na4 8 0.2486 0.4269 0.5891 1 Na Na5 4 0.0000 0.4565 0.2848 1 O O6 4 0.0000 0.1727 0.5721 1 ]
agm005581420
Ag7GeS6
data_[Ag28Ge4S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.4064] _cell_length_b [13.6357] _cell_length_c [14.2572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Ag7GeS6] _chemical_formula_sum '[Ag28 Ge4 S24]' _cell_volume [1245.4457] _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 [ Ag Ag0 16 0.0608 0.2222 0.1040 1 Ag Ag1 8 0.2254 0.4697 0.0000 1 Ag Ag2 4 0.0000 0.5000 0.2500 1 Ge Ge3 4 0.0000 0.0000 0.2500 1 S S4 16 0.2089 0.0989 0.3363 1 S S5 8 0.1453 0.6528 0.0000 1 ]
agm001262232
FHoSb
data_[Ho1Sb1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9242] _cell_length_b [3.9242] _cell_length_c [4.7938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [HoSbF] _chemical_formula_sum '[Ho1 Sb1 F1]' _cell_volume [63.9291] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.3333 0.6667 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 F F2 1 0.6667 0.3333 0.5000 1 ]
agm003908906
AlIrMo2
data_[Al1Mo2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1446] _cell_length_b [3.1446] _cell_length_c [6.1306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlMo2Ir] _chemical_formula_sum '[Al1 Mo2 Ir1]' _cell_volume [60.6238] _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 0.0000 0.0000 0.5039 1 Mo Mo1 1 0.0000 0.0000 0.0189 1 Mo Mo2 1 0.5000 0.5000 0.2437 1 Ir Ir3 1 0.5000 0.5000 0.7334 1 ]
agm004159380
AuCo2Sc
data_[Sc2Co4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8548] _cell_length_b [3.8548] _cell_length_c [7.9193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScCo2Au] _chemical_formula_sum '[Sc2 Co4 Au2]' _cell_volume [117.6796] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Co Co1 2 0.0000 0.0000 0.0000 1 Co Co2 2 0.0000 0.5000 0.7500 1 Au Au3 2 0.0000 0.5000 0.2500 1 ]
agm004425066
BrPb2
data_[Pb2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4676] _cell_length_b [5.4676] _cell_length_c [3.6044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Pb2Br] _chemical_formula_sum '[Pb2 Br1]' _cell_volume [93.3189] _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 [ Pb Pb0 2 0.3333 0.6667 0.0000 1 Br Br1 1 0.0000 0.0000 0.5000 1 ]
agm002145025
CdCr2Sn
data_[Cr8Cd4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7042] _cell_length_b [6.7042] _cell_length_c [6.7042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cr2CdSn] _chemical_formula_sum '[Cr8 Cd4 Sn4]' _cell_volume [301.3227] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 ]
agm004348053
Ba2LaLi
data_[Ba2Li1La1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4405] _cell_length_b [6.2204] _cell_length_c [6.4393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ba2LiLa] _chemical_formula_sum '[Ba2 Li1 La1]' _cell_volume [177.8622] _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 0.0000 0.0000 0.0000 1 Ba Ba1 1 0.5000 0.0000 0.5000 1 Li Li2 1 0.0000 0.5000 0.5000 1 La La3 1 0.5000 0.5000 0.0000 1 ]
agm005851456
BaCa2Sr8
data_[Ba2Sr16Ca4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.8110] _cell_length_b [7.7874] _cell_length_c [7.4429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6080] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba(Sr4Ca)2] _chemical_formula_sum '[Ba2 Sr16 Ca4]' _cell_volume [1206.1507] _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 0.0000 1 Sr Sr1 8 0.0936 0.2499 0.5820 1 Sr Sr2 4 0.0912 0.5000 0.0885 1 Sr Sr3 4 0.2060 0.0000 0.1175 1 Ca Ca4 4 0.2433 0.5000 0.3863 1 ]
agm001318883
AuGdIrY
data_[Gd4Y4Ir4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0674] _cell_length_b [7.0674] _cell_length_c [7.0674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdYIrAu] _chemical_formula_sum '[Gd4 Y4 Ir4 Au4]' _cell_volume [353.0098] _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 [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Y Y1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm002351894
HgRh4Yb
data_[Yb4Hg4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4394] _cell_length_b [7.4394] _cell_length_c [7.4394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbHgRh4] _chemical_formula_sum '[Yb4 Hg4 Rh16]' _cell_volume [411.7337] _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 [ Yb Yb0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.2500 0.2500 0.7500 1 Rh Rh2 16 0.1248 0.1248 0.1248 1 ]
oqmd-6585125
CdNiTi4
data_[Ti4Cd1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0149] _cell_length_b [3.0149] _cell_length_c [10.6900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti4CdNi] _chemical_formula_sum '[Ti4 Cd1 Ni1]' _cell_volume [97.1663] _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 2 0.0000 0.0000 0.3594 1 Ti Ti1 2 0.5000 0.5000 0.1947 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Ni Ni3 1 0.5000 0.5000 0.5000 1 ]
oqmd-9779876
Na4NiPdZn2
data_[Na4Zn2Ni1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6631] _cell_length_b [4.6631] _cell_length_c [6.6156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Na4Zn2NiPd] _chemical_formula_sum '[Na4 Zn2 Ni1 Pd1]' _cell_volume [143.8530] _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 2 0.0000 0.5000 0.7541 1 Na Na1 1 0.0000 0.0000 0.5000 1 Na Na2 1 0.5000 0.5000 0.0000 1 Zn Zn3 2 0.0000 0.5000 0.2376 1 Ni Ni4 1 0.0000 0.0000 0.0000 1 Pd Pd5 1 0.5000 0.5000 0.5000 1 ]
agm002110935
NaPtZn
data_[Na4Zn4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [5.0622] _cell_length_b [10.1263] _cell_length_c [5.0520] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0315] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NaZnPt] _chemical_formula_sum '[Na4 Zn4 Pt4]' _cell_volume [243.3032] _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 0.2423 0.3215 0.2562 1 Zn Zn1 2 0.0000 0.0834 0.5000 1 Zn Zn2 2 0.0000 0.5870 0.0000 1 Pt Pt3 2 0.0000 0.0593 0.0000 1 Pt Pt4 2 0.0000 0.5604 0.5000 1 ]
agm005754266
Ac3BrPt2
data_[Ac12Pt8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4442] _cell_length_b [16.0162] _cell_length_c [12.4844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ac3Pt2Br] _chemical_formula_sum '[Ac12 Pt8 Br4]' _cell_volume [888.6336] _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 8 0.0000 0.3748 0.5079 1 Ac Ac1 4 0.0000 0.0154 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.3599 0.7500 1 Br Br4 4 0.0000 0.3489 0.2500 1 ]
agm004745029
CaGa2Pd2Tb
data_[Ca1Tb1Ga2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4641] _cell_length_b [4.4641] _cell_length_c [7.3472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaTb(GaPd)2] _chemical_formula_sum '[Ca1 Tb1 Ga2 Pd2]' _cell_volume [126.8032] _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 0.0000 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.3333 0.6667 0.7353 1 Pd Pd3 2 0.3333 0.6667 0.2740 1 ]
agm002451754
Co3CsLa
data_[Cs1La1Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7878] _cell_length_b [4.7878] _cell_length_c [4.7878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsLaCo3] _chemical_formula_sum '[Cs1 La1 Co3]' _cell_volume [109.7526] _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 1 0.0000 0.0000 0.0000 1 La La1 1 0.5000 0.5000 0.5000 1 Co Co2 3 0.0000 0.0000 0.5000 1 ]
agm005574222
Ga3In3Tb2
data_[Tb2In3Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.3761] _cell_length_b [4.4761] _cell_length_c [9.1823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Tb2(InGa)3] _chemical_formula_sum '[Tb2 In3 Ga3]' _cell_volume [179.8652] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2423 1 In In1 1 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.5000 0.5000 1 In In3 1 0.5000 0.0000 0.5000 1 Ga Ga4 2 0.5000 0.5000 0.2417 1 Ga Ga5 1 0.5000 0.0000 0.0000 1 ]
oqmd-2384709
Mg5Tb
data_[Tb1Mg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [5.7378] _cell_length_b [5.7378] _cell_length_c [5.1653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TbMg5] _chemical_formula_sum '[Tb1 Mg5]' _cell_volume [147.2730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Mg Mg1 3 0.0000 0.6314 0.5000 1 Mg Mg2 2 0.3333 0.6667 0.0000 1 ]
oqmd-4157686
HoNi
data_[Ho3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7599] _cell_length_b [3.7599] _cell_length_c [9.9226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoNi] _chemical_formula_sum '[Ho3 Ni3]' _cell_volume [121.4808] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.0000 1 Ni Ni1 3 -0.0000 -0.0000 0.5000 1 ]
agm001398623
EuHgNdSb
data_[Nd4Eu4Hg4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7549] _cell_length_b [7.7549] _cell_length_c [7.7549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdEuHgSb] _chemical_formula_sum '[Nd4 Eu4 Hg4 Sb4]' _cell_volume [466.3651] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.0000 0.0000 0.5000 1 ]
agm005888607
BrI3Ir
data_[Ir4I12Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.7179] _cell_length_b [15.4983] _cell_length_c [6.6655] _cell_angle_alpha [90.0000] _cell_angle_beta [126.5114] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [IrI3Br] _chemical_formula_sum '[Ir4 I12 Br4]' _cell_volume [723.8483] _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 [ Ir Ir0 4 0.0984 0.0675 0.7070 1 I I1 4 0.3082 0.0605 0.2070 1 I I2 4 0.3288 0.1814 0.7188 1 I I3 4 0.3790 0.4447 0.7087 1 Br Br4 4 0.3835 0.3190 0.1753 1 ]
agm002940686
Hg2In2Pd
data_[In4Hg4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0521] _cell_length_b [4.0521] _cell_length_c [15.2244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2Hg2Pd] _chemical_formula_sum '[In4 Hg4 Pd2]' _cell_volume [249.9791] _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 [ In In0 4 0.0000 0.5000 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.4092 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
oqmd-8933389
AsFeO3Pb2Sc
data_[Sc2Fe2As2Pb4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0840] _cell_length_b [4.0840] _cell_length_c [16.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ScFeAsPb2O3] _chemical_formula_sum '[Sc2 Fe2 As2 Pb4 O6]' _cell_volume [272.6761] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.3123 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.0974 1 Pb Pb3 2 0.0000 0.5000 0.5804 1 Pb Pb4 2 0.0000 0.5000 0.8069 1 O O5 4 0.0000 0.0000 0.2919 1 O O6 2 0.0000 0.5000 0.4356 1 ]
agm004622184
Bi6CaEr3Sm2
data_[Ca2Sm4Er6Bi12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6986] _cell_length_b [4.5051] _cell_length_c [9.0449] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4537] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaSm2(ErBi2)3] _chemical_formula_sum '[Ca2 Sm4 Er6 Bi12]' _cell_volume [780.6474] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Sm Sm1 4 0.1657 0.0000 0.3307 1 Er Er2 4 0.1659 0.0000 0.8333 1 Er Er3 2 0.0000 0.5000 0.5000 1 Bi Bi4 4 0.0019 0.0000 0.7431 1 Bi Bi5 4 0.1654 0.5000 0.5866 1 Bi Bi6 4 0.1692 0.5000 0.0789 1 ]
agm004182402
Mo3Os
data_[Mo3Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7714] _cell_length_b [4.7714] _cell_length_c [4.7714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mo3Os] _chemical_formula_sum '[Mo3 Os1]' _cell_volume [108.6292] _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 [ Mo Mo0 3 0.0000 0.0000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 ]
agm001054436
BePuRe
data_[Pu4Be4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3320] _cell_length_b [12.9766] _cell_length_c [3.1875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PuBeRe] _chemical_formula_sum '[Pu4 Be4 Re4]' _cell_volume [179.1823] _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 [ Pu Pu0 4 0.0000 0.0660 0.7500 1 Be Be1 4 0.0000 0.4440 0.7500 1 Re Re2 4 0.0000 0.2708 0.7500 1 ]
oqmd-4652724
CeCuEuTe3
data_[Ce4Eu4Cu4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3686] _cell_length_b [14.3300] _cell_length_c [11.7878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeEuCuTe3] _chemical_formula_sum '[Ce4 Eu4 Cu4 Te12]' _cell_volume [737.9332] _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 [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.0000 0.2455 0.7500 1 Cu Cu2 4 0.0000 0.4691 0.2500 1 Te Te3 8 0.0000 0.3509 0.0767 1 Te Te4 4 0.0000 0.0830 0.2500 1 ]
agm005744893
F5NiRb
data_[Rb2Ni2F10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0453] _cell_length_b [6.5889] _cell_length_c [8.0137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RbNiF5] _chemical_formula_sum '[Rb2 Ni2 F10]' _cell_volume [213.5960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 F F2 8 0.0000 0.1947 0.1543 1 F F3 2 0.0000 0.5000 0.5000 1 ]
agm001216181
Ac2GaNa
data_[Na1Ac2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6469] _cell_length_b [5.6469] _cell_length_c [4.1919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaAc2Ga] _chemical_formula_sum '[Na1 Ac2 Ga1]' _cell_volume [133.6686] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Ac Ac1 2 0.0000 0.5000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 ]
oqmd-8700076
Cl6Cs2VYb
data_[Cs8Yb4V4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Yb 1.1000 1.7500 1.0840 V 1.6300 1.3500 0.7775 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.3981] _cell_length_b [10.3981] _cell_length_c [10.3981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2YbVCl6] _chemical_formula_sum '[Cs8 Yb4 V4 Cl24]' _cell_volume [1124.2611] _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 Yb Yb1 4 0.0000 0.0000 0.0000 1 V V2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2596 1 ]
agm004384248
AgBa2Ta
data_[Ba4Ta2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.9231] _cell_length_b [4.9231] _cell_length_c [11.0088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ba2TaAg] _chemical_formula_sum '[Ba4 Ta2 Ag2]' _cell_volume [266.8230] _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 0.0000 1 Ba Ba1 2 0.0000 0.5000 0.7500 1 Ta Ta2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.5000 0.2500 1 ]
agm004395175
AgAs2Cd
data_[Cd2Ag2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0441] _cell_length_b [8.6605] _cell_length_c [3.0878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CdAgAs2] _chemical_formula_sum '[Cd2 Ag2 As4]' _cell_volume [161.6342] _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 [ Cd Cd0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.5000 1 As As2 4 0.2500 0.2500 0.0000 1 ]
agm003352078
Cd7Pr3Tl2
data_[Pr9Tl6Cd21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1057] _cell_length_b [6.1057] _cell_length_c [29.4552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr3Tl2Cd7] _chemical_formula_sum '[Pr9 Tl6 Cd21]' _cell_volume [950.9616] _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 6 0.0000 0.0000 0.1419 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.0000 0.0000 0.3352 1 Cd Cd3 18 0.0081 0.5041 0.9126 1 Cd Cd4 3 -0.0000 -0.0000 0.5000 1 ]
agm004544757
Co2HPm2Si2
data_[Pm4Co4Si4H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5456] _cell_length_b [4.0265] _cell_length_c [6.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [131.2179] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Co2Si2H] _chemical_formula_sum '[Pm4 Co4 Si4 H2]' _cell_volume [222.9002] _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 0.0553 0.5000 0.2917 1 Co Co1 4 0.2055 0.0000 0.0927 1 Si Si2 4 0.1660 0.0000 0.7220 1 H H3 2 0.0000 0.0000 0.0000 1 ]
oqmd-2218872
CoCrLiPb
data_[Li4Cr4Co4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2234] _cell_length_b [6.2234] _cell_length_c [6.2234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiCrCoPb] _chemical_formula_sum '[Li4 Cr4 Co4 Pb4]' _cell_volume [241.0372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm005118294
Au2SbZn
data_[Zn3Sb3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3635] _cell_length_b [4.3635] _cell_length_c [15.2873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnSbAu2] _chemical_formula_sum '[Zn3 Sb3 Au6]' _cell_volume [252.0737] _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 [ Zn Zn0 3 0.0000 0.0000 0.6746 1 Sb Sb1 3 0.0000 0.0000 0.4886 1 Au Au2 3 0.0000 0.0000 0.0652 1 Au Au3 3 0.0000 0.0000 0.2716 1 ]
agm003681915
BeH8Na5
data_[Na10Be2H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [7.4151] _cell_length_b [7.4151] _cell_length_c [7.1155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Na5BeH8] _chemical_formula_sum '[Na10 Be2 H16]' _cell_volume [391.2414] _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 8 0.1829 0.7294 0.0967 1 Na Na1 2 0.0000 0.0000 0.5000 1 Be Be2 2 0.0000 0.5000 0.7500 1 H H3 8 0.0042 0.6754 0.8469 1 H H4 8 0.0632 0.7454 0.3761 1 ]
agm006115257
CsSe8Sm5
data_[Cs2Sm10Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.8165] _cell_length_b [4.2589] _cell_length_c [10.3259] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0336] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsSm5Se8] _chemical_formula_sum '[Cs2 Sm10 Se16]' _cell_volume [930.7941] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.5000 1 Sm Sm1 4 0.1562 0.5000 0.9476 1 Sm Sm2 4 0.2032 0.5000 0.3394 1 Sm Sm3 2 0.0000 0.0000 0.0000 1 Se Se4 4 0.0790 0.5000 0.1456 1 Se Se5 4 0.0802 0.0000 0.8082 1 Se Se6 4 0.1694 0.0000 0.4951 1 Se Se7 4 0.2272 0.0000 0.1441 1 ]
oqmd-4477094
Ac2Nb
data_[Ac16Nb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [12.6427] _cell_length_b [12.6427] _cell_length_c [12.6427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ac2Nb] _chemical_formula_sum '[Ac16 Nb8]' _cell_volume [2020.7860] _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 [ Ac Ac0 16 0.1250 0.1250 0.1250 1 Nb Nb1 8 0.0000 0.0000 0.0000 1 ]
agm001928478
Ho2TbTi
data_[Tb3Ho6Ti3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3477] _cell_length_b [3.3477] _cell_length_c [35.0481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbHo2Ti] _chemical_formula_sum '[Tb3 Ho6 Ti3]' _cell_volume [340.1616] _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 0.5000 1 Ho Ho1 6 0.0000 0.0000 0.0837 1 Ti Ti2 3 0.0000 0.0000 0.0000 1 ]
agm005216535
AlBaCoP
data_[Ba2Al2Co2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8607] _cell_length_b [3.8607] _cell_length_c [12.2015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaAlCoP] _chemical_formula_sum '[Ba2 Al2 Co2 P2]' _cell_volume [181.8668] _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 0.5000 0.2382 1 Al Al1 2 0.0000 0.0000 0.5000 1 Co Co2 2 0.0000 0.0000 0.0000 1 P P3 2 0.0000 0.5000 0.9075 1 ]
agm001360966
GaIrLiMo
data_[Li4Ga4Mo4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1204] _cell_length_b [6.1204] _cell_length_c [6.1204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiGaMoIr] _chemical_formula_sum '[Li4 Ga4 Mo4 Ir4]' _cell_volume [229.2617] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
oqmd-6234351
PbSn6TbY2
data_[Tb2Y4Sn12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4232] _cell_length_b [26.6088] _cell_length_c [4.4896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbY2Sn6Pb] _chemical_formula_sum '[Tb2 Y4 Sn12 Pb2]' _cell_volume [528.4107] _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 0.5000 1 Y Y1 4 0.0000 0.1888 0.0000 1 Sn Sn2 4 0.0000 0.0972 0.5000 1 Sn Sn3 4 0.0000 0.2884 0.5000 1 Sn Sn4 4 0.0000 0.4032 0.0000 1 Pb Pb5 2 0.0000 0.0000 0.0000 1 ]
agm003293876
AgO
data_[Ag2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.4381] _cell_length_b [3.4381] _cell_length_c [6.2276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [AgO] _chemical_formula_sum '[Ag2 O2]' _cell_volume [63.7497] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.3333 0.6667 0.5267 1 O O1 2 0.3333 0.6667 0.8678 1 ]
agm003423397
Pd2Pm3Pr
data_[Pm12Pr4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.1359] _cell_length_b [14.1490] _cell_length_c [7.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Pm3PrPd2] _chemical_formula_sum '[Pm12 Pr4 Pd8]' _cell_volume [734.6170] _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 8 0.0000 0.2359 0.2500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.0000 0.5000 0.2500 1 Pd Pd3 8 0.2064 0.3591 0.5000 1 ]
agm004840159
As4ErTbTm2
data_[Tb1Er1Tm2As4] 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 Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0773] _cell_length_b [4.0884] _cell_length_c [7.0778] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4658] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbEr(TmAs2)2] _chemical_formula_sum '[Tb1 Er1 Tm2 As4]' _cell_volume [193.0882] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Er Er1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 Tm Tm3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2464 0.0000 0.7472 1 As As5 2 0.2475 0.5000 0.2508 1 ]
oqmd-4807464
NOPaSb
data_[Pa2Sb2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.9989] _cell_length_b [7.0787] _cell_length_c [5.5634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [PaSbNO] _chemical_formula_sum '[Pa2 Sb2 N2 O2]' _cell_volume [157.4833] _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 [ Pa Pa0 2 0.5000 0.2865 0.0304 1 Sb Sb1 2 0.0000 0.0958 0.5040 1 N N2 2 0.0000 0.2462 0.8596 1 O O3 2 0.5000 0.4442 0.3600 1 ]
agm005156352
GaLa2NaSe5
data_[Na4La8Ga4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1248] _cell_length_b [18.4515] _cell_length_c [12.2505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NaLa2GaSe5] _chemical_formula_sum '[Na4 La8 Ga4 Se20]' _cell_volume [932.3604] _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 0.2078 0.0159 1 La La1 4 0.0000 0.1182 0.6823 1 La La2 4 0.0000 0.1322 0.3103 1 Ga Ga3 4 0.0000 0.4383 0.4465 1 Se Se4 4 0.0000 0.0422 0.0588 1 Se Se5 4 0.0000 0.2895 0.6848 1 Se Se6 4 0.0000 0.3223 0.3495 1 Se Se7 4 0.0000 0.3623 0.0022 1 Se Se8 4 0.0000 0.4958 0.7738 1 ]
agm001476059
Br2ClCrO
data_[Cr1Br2Cl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4075] _cell_length_b [5.4075] _cell_length_c [3.8284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrBr2ClO] _chemical_formula_sum '[Cr1 Br2 Cl1 O1]' _cell_volume [111.9453] _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 [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Br Br1 2 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm001561390
F2NiSrV
data_[Sr1V1Ni1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4257] _cell_length_b [4.4257] _cell_length_c [4.4758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrVNiF2] _chemical_formula_sum '[Sr1 V1 Ni1 F2]' _cell_volume [87.6668] _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 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm003826409
As2HgNi
data_[Ni1Hg1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.6865] _cell_length_b [3.8509] _cell_length_c [5.0144] _cell_angle_alpha [90.0000] _cell_angle_beta [115.9388] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NiHgAs2] _chemical_formula_sum '[Ni1 Hg1 As2]' _cell_volume [81.3804] _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 0.0000 1 Hg Hg1 1 0.0000 0.5000 0.5000 1 As As2 2 0.3101 0.0000 0.1461 1 ]
agm001650405
AgMg2NiSr
data_[Sr1Mg2Ni1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8418] _cell_length_b [4.8418] _cell_length_c [5.1890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMg2NiAg] _chemical_formula_sum '[Sr1 Mg2 Ni1 Ag1]' _cell_volume [121.6471] _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 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Ag Ag3 1 0.0000 0.0000 0.5000 1 ]
agm001011309
BrFeTm
data_[Tm6Fe6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8268] _cell_length_b [3.8268] _cell_length_c [34.7162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmFeBr] _chemical_formula_sum '[Tm6 Fe6 Br6]' _cell_volume [440.2821] _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 [ Tm Tm0 6 0.0000 0.0000 0.4440 1 Fe Fe1 6 0.0000 0.0000 0.1643 1 Br Br2 6 0.0000 0.0000 0.2775 1 ]
agm005205861
PdPrPtPu
data_[Pr2Pu2Pd2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3647] _cell_length_b [3.9440] _cell_length_c [11.1567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PrPuPdPt] _chemical_formula_sum '[Pr2 Pu2 Pd2 Pt2]' _cell_volume [192.0542] _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 2 0.0000 0.0000 0.1409 1 Pu Pu1 2 0.5000 0.0000 0.8654 1 Pd Pd2 2 0.5000 0.0000 0.5842 1 Pt Pt3 2 0.0000 0.0000 0.4094 1 ]
agm2000141993
I5MnPm
data_[Pm2Mn2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mn 1.5500 1.4000 0.6483 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [17.3749] _cell_length_b [4.2389] _cell_length_c [19.9895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PmMnI5] _chemical_formula_sum '[Pm2 Mn2 I10]' _cell_volume [1472.2329] _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 2 0.2500 0.0000 0.4884 1 Mn Mn1 2 0.0000 0.5000 0.5000 1 I I2 4 0.0657 0.0000 0.4191 1 I I3 4 0.1452 0.5000 0.5735 1 I I4 2 0.2500 0.5000 0.3752 1 ]
oqmd-9967642
Al2Cu2Ho
data_[Ho2Al4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0964] _cell_length_b [4.0964] _cell_length_c [10.1945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ho(AlCu)2] _chemical_formula_sum '[Ho2 Al4 Cu4]' _cell_volume [171.0716] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.5000 0.2474 1 Al Al1 2 0.0000 0.0000 0.5000 1 Al Al2 2 0.0000 0.5000 0.8710 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 Cu Cu4 2 0.0000 0.5000 0.6366 1 ]
agm003617373
BaCd2Hg
data_[Ba4Cd8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1944] _cell_length_b [11.3804] _cell_length_c [8.0302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaCd2Hg] _chemical_formula_sum '[Ba4 Cd8 Hg4]' _cell_volume [474.7001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.4191 0.7500 1 Cd Cd1 8 0.0000 0.1277 0.5626 1 Hg Hg2 4 0.0000 0.2801 0.2500 1 ]
agm003711559
Br3ClSb
data_[Sb2Br6Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.5867] _cell_length_b [7.7810] _cell_length_c [8.0998] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9928] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [SbBr3Cl] _chemical_formula_sum '[Sb2 Br6 Cl2]' _cell_volume [396.9991] _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 [ Sb Sb0 1 0.1771 0.5000 0.3340 1 Sb Sb1 1 0.6594 0.0000 0.3330 1 Br Br2 2 0.3712 0.2369 0.1726 1 Br Br3 2 0.9483 0.2403 0.4793 1 Br Br4 1 0.5463 0.0000 0.6096 1 Br Br5 1 0.9835 0.5000 0.9799 1 Cl Cl6 1 0.4731 0.5000 0.5965 1 Cl Cl7 1 0.7775 0.0000 0.0792 1 ]
agm005217623
As3Cu2
data_[Cu12As18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.6181] _cell_length_b [6.6181] _cell_length_c [13.9148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Cu2As3] _chemical_formula_sum '[Cu12 As18]' _cell_volume [527.8011] _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 [ Cu Cu0 12 0.0000 0.0000 0.1575 1 As As1 18 0.0000 0.3336 0.7500 1 ]
oqmd-7437571
CuHfRbSeTe2
data_[Rb4Hf4Cu4Te8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0787] _cell_length_b [16.3430] _cell_length_c [10.4260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbHfCuTe2Se] _chemical_formula_sum '[Rb4 Hf4 Cu4 Te8 Se4]' _cell_volume [694.9709] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2403 0.7500 1 Hf Hf1 4 0.0000 0.5000 0.0000 1 Cu Cu2 4 0.0000 0.0298 0.2500 1 Te Te3 8 0.0000 0.1227 0.0479 1 Se Se4 4 0.0000 0.4451 0.2500 1 ]
agm001526518
AlAuIOs2
data_[Al1Os2Au1I1] 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 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8320] _cell_length_b [4.8320] _cell_length_c [5.1051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlOs2AuI] _chemical_formula_sum '[Al1 Os2 Au1 I1]' _cell_volume [119.1925] _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 0.0000 0.0000 0.5000 1 Os Os1 2 0.0000 0.5000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 I I3 1 0.0000 0.0000 0.0000 1 ]
agm002899874
TiV2W
data_[Ti4V8W4] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8755] _cell_length_b [6.8755] _cell_length_c [5.3291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiV2W] _chemical_formula_sum '[Ti4 V8 W4]' _cell_volume [251.9147] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 V V1 8 0.2437 0.2500 0.1250 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm001026121
BNdPd
data_[Nd4B4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6644] _cell_length_b [3.2003] _cell_length_c [9.3435] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0011] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdBPd] _chemical_formula_sum '[Nd4 B4 Pd4]' _cell_volume [222.3718] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0655 0.5000 0.2069 1 B B1 4 0.2275 0.0000 0.0012 1 Pd Pd2 4 0.1693 0.5000 0.5819 1 ]