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agm001617054
HPdRh2Zn
data_[Zn1H1Pd1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8502] _cell_length_b [3.8502] _cell_length_c [4.0606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnHPdRh2] _chemical_formula_sum '[Zn1 H1 Pd1 Rh2]' _cell_volume [60.1948] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.5000 1 H H1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
agm004893632
B2F8KMo
data_[K3B6Mo3F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2544] _cell_length_b [5.2544] _cell_length_c [22.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KB2MoF8] _chemical_formula_sum '[K3 B6 Mo3 F24]' _cell_volume [526.9037] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1 B B1 6 0.0000 0.0000 0.2449 1 Mo Mo2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0390 0.2726 0.2660 1 F F4 6 0.0000 0.0000 0.1807 1 ]
agm002930415
LiRh2Sn2
data_[Li2Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2751] _cell_length_b [4.2751] _cell_length_c [11.6198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(SnRh)2] _chemical_formula_sum '[Li2 Sn4 Rh4]' _cell_volume [212.3646] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3771 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
agm001031737
HMnU
data_[U4Mn4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.4901] _cell_length_b [4.9418] _cell_length_c [6.7143] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [UMnH] _chemical_formula_sum '[U4 Mn4 H4]' _cell_volume [147.3869] _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 [ U U0 4 0.1839 0.0000 0.1679 1 Mn Mn1 4 0.2500 0.2500 0.5000 1 H H2 4 0.1864 0.5000 0.1355 1 ]
agm002853330
Mg2SnTe
data_[Mg8Sn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1371] _cell_length_b [7.1371] _cell_length_c [10.7689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mg2SnTe] _chemical_formula_sum '[Mg8 Sn4 Te4]' _cell_volume [548.5544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2355 0.2500 0.1250 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
agm001212477
Ac2LiSe
data_[Li1Ac2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5750] _cell_length_b [5.5750] _cell_length_c [3.8446] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiAc2Se] _chemical_formula_sum '[Li1 Ac2 Se1]' _cell_volume [119.4955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Ac Ac1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 ]
agm002909553
As2Cs2Pd
data_[Cs4As4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8135] _cell_length_b [3.8135] _cell_length_c [22.4837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2As2Pd] _chemical_formula_sum '[Cs4 As4 Pd2]' _cell_volume [326.9711] _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 0.0000 0.3957 1 As As1 4 0.0000 0.5000 0.2500 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
agm004319621
C3Zn
data_[Zn2C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.0883] _cell_length_b [3.0883] _cell_length_c [10.5900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZnC3] _chemical_formula_sum '[Zn2 C6]' _cell_volume [101.0059] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.2500 1 C C1 4 0.0000 0.0000 0.3776 1 C C2 2 0.0000 0.0000 0.5000 1 ]
agm004942793
AgGa6La2Li
data_[Li6La12Ga36Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.4546] _cell_length_b [6.4546] _cell_length_c [35.0343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiLa2Ga6Ag] _chemical_formula_sum '[Li6 La12 Ga36 Ag6]' _cell_volume [1264.0519] _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 [ Li Li0 6 0.0000 0.0000 0.4302 1 La La1 6 0.0000 0.0000 0.1266 1 La La2 6 0.0000 0.0000 0.3015 1 Ga Ga3 18 0.0280 0.5140 0.2845 1 Ga Ga4 18 0.0666 0.5333 0.8816 1 Ag Ag5 3 -0.0000 -0.0000 0.5000 1 Ag Ag6 3 0.0000 0.0000 0.0000 1 ]
agm001478038
CuHg2NS
data_[Cu1Hg2S1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3443] _cell_length_b [5.3443] _cell_length_c [3.4352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuHg2SN] _chemical_formula_sum '[Cu1 Hg2 S1 N1]' _cell_volume [98.1170] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 S S2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm002826687
FHfPb2
data_[Hf4Pb8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4096] _cell_length_b [4.4096] _cell_length_c [20.4490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfPb2F] _chemical_formula_sum '[Hf4 Pb8 F4]' _cell_volume [397.6244] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Pb Pb1 8 0.2489 0.2500 0.6250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
agm003118785
NiSrW
data_[Sr4Ni4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.2029] _cell_length_b [4.3747] _cell_length_c [10.8439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrNiW] _chemical_formula_sum '[Sr4 Ni4 W4]' _cell_volume [246.8189] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0547 0.7500 0.6239 1 Ni Ni1 4 0.0482 0.7500 0.9482 1 W W2 4 0.0477 0.2500 0.8244 1 ]
agm001779303
BeISb2Se
data_[Be1Sb2Se1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4505] _cell_length_b [5.4505] _cell_length_c [5.8115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeSb2SeI] _chemical_formula_sum '[Be1 Sb2 Se1 I1]' _cell_volume [172.6488] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
agm003473916
Er5IrTe2
data_[Er20Te8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.2572] _cell_length_b [16.1270] _cell_length_c [13.3566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er5Te2Ir] _chemical_formula_sum '[Er20 Te8 Ir4]' _cell_volume [1132.4198] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.0974 0.1132 1 Er Er1 8 0.0000 0.3112 0.0721 1 Er Er2 4 0.0000 0.2609 0.7500 1 Te Te3 8 0.0000 0.0917 0.6151 1 Ir Ir4 4 0.0000 0.2200 0.2500 1 ]
agm002040216
BeSiTe
data_[Be4Si4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7955] _cell_length_b [3.9614] _cell_length_c [9.8385] _cell_angle_alpha [90.0000] _cell_angle_beta [93.8566] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeSiTe] _chemical_formula_sum '[Be4 Si4 Te4]' _cell_volume [264.2504] _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 [ Be Be0 4 0.0336 0.0000 0.2392 1 Si Si1 4 0.1718 0.0000 0.0358 1 Te Te2 4 0.1191 0.5000 0.6751 1 ]
agm001286002
AcCuGeNa
data_[Na4Ac4Cu4Ge4] 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 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3930] _cell_length_b [7.3930] _cell_length_c [7.3930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaAcCuGe] _chemical_formula_sum '[Na4 Ac4 Cu4 Ge4]' _cell_volume [404.0720] _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 0.0000 0.0000 1 Ac Ac1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm003458170
AuEr4Ru2
data_[Er16Ru8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [8.6557] _cell_length_b [12.9517] _cell_length_c [6.7022] _cell_angle_alpha [90.0000] _cell_angle_beta [123.0025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Er4Ru2Au] _chemical_formula_sum '[Er16 Ru8 Au4]' _cell_volume [630.1262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0424 0.3112 0.1276 1 Er Er1 4 0.2010 0.3079 0.7471 1 Er Er2 4 0.3500 0.0307 0.8690 1 Er Er3 4 0.4477 0.4149 0.3262 1 Ru Ru4 4 0.1669 0.4919 0.3918 1 Ru Ru5 4 0.3216 0.1780 0.1478 1 Au Au6 4 0.0982 0.1242 0.3909 1 ]
agm004032235
MnNiZr2
data_[Zr8Mn4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4285] _cell_length_b [6.4285] _cell_length_c [6.4285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr2MnNi] _chemical_formula_sum '[Zr8 Mn4 Ni4]' _cell_volume [265.6570] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.2500 0.2500 0.7500 1 ]
agm005083001
O6OsPrSr
data_[Sr2Pr2Os2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.7782] _cell_length_b [5.7782] _cell_length_c [10.0221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [SrPrOsO6] _chemical_formula_sum '[Sr2 Pr2 Os2 O12]' _cell_volume [289.7823] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Pr Pr1 2 0.3333 0.6667 0.2500 1 Os Os2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0597 0.3943 0.6421 1 ]
agm002368302
Al3AuSi2U3
data_[U3Al3Si2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.8036] _cell_length_b [6.8036] _cell_length_c [4.3437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [U3Al3Si2Au] _chemical_formula_sum '[U3 Al3 Si2 Au1]' _cell_volume [174.1256] _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 [ U U0 3 0.0000 0.4364 0.0000 1 Al Al1 3 0.0000 0.7579 0.5000 1 Si Si2 2 0.3333 0.6667 0.5000 1 Au Au3 1 0.0000 0.0000 0.0000 1 ]
agm001096737
HgPaRh2
data_[Pa4Hg4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7193] _cell_length_b [6.7193] _cell_length_c [6.7193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaHgRh2] _chemical_formula_sum '[Pa4 Hg4 Rh8]' _cell_volume [303.3720] _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 [ Pa Pa0 4 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
agm005748649
OsRu3Tc
data_[Tc4Os4Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8396] _cell_length_b [2.7094] _cell_length_c [9.0182] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9609] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TcOsRu3] _chemical_formula_sum '[Tc4 Os4 Ru12]' _cell_volume [283.0114] _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 [ Tc Tc0 4 0.2497 0.0000 0.2501 1 Ru Ru1 4 0.0489 0.0000 0.6509 1 Os Os2 4 0.0490 0.5000 0.1513 1 Ru Ru3 4 0.1503 0.0000 0.9512 1 Ru Ru4 4 0.1512 0.5000 0.4501 1 ]
agm002820706
Bi2CrGa
data_[Cr4Ga4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4229] _cell_length_b [6.4229] _cell_length_c [12.7392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrGaBi2] _chemical_formula_sum '[Cr4 Ga4 Bi8]' _cell_volume [525.5373] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.2406 0.2500 0.6250 1 ]
agm004455915
ScTi
data_[Sc4Ti4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.5321] _cell_length_b [5.5321] _cell_length_c [5.6114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [ScTi] _chemical_formula_sum '[Sc4 Ti4]' _cell_volume [171.7323] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1805 0.1805 0.5000 1 Ti Ti1 4 0.1679 0.1679 0.0000 1 ]
oqmd-8493632
Mo2NSn
data_[Sn2Mo4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2565] _cell_length_b [3.2565] _cell_length_c [13.0560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SnMo2N] _chemical_formula_sum '[Sn2 Mo4 N2]' _cell_volume [119.9034] _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 [ Sn Sn0 2 0.3333 0.6667 0.7500 1 Mo Mo1 4 0.3333 0.6667 0.0769 1 N N2 2 0.0000 0.0000 0.0000 1 ]
agm003934606
CrNiZn2
data_[Zn2Cr1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7756] _cell_length_b [3.7756] _cell_length_c [3.7522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zn2CrNi] _chemical_formula_sum '[Zn2 Cr1 Ni1]' _cell_volume [53.4865] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 ]
agm001270704
AsBiCs
data_[Cs1Bi1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.9898] _cell_length_b [4.9898] _cell_length_c [5.8880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CsBiAs] _chemical_formula_sum '[Cs1 Bi1 As1]' _cell_volume [126.9615] _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 Bi Bi1 1 0.6667 0.3333 0.5000 1 As As2 1 0.3333 0.6667 0.5000 1 ]
agm004919946
KPuS8Sc4
data_[K3Pu3Sc12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.7840] _cell_length_b [7.7840] _cell_length_c [19.9759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KPu(ScS2)4] _chemical_formula_sum '[K3 Pu3 Sc12 S24]' _cell_volume [1048.1951] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.6322 1 Pu Pu1 3 0.0000 0.0000 0.9967 1 Sc Sc2 9 0.0128 0.5064 0.5014 1 Sc Sc3 3 0.0000 0.0000 0.3733 1 S S4 9 0.0095 0.5047 0.7554 1 S S5 9 0.1868 0.3737 0.5712 1 S S6 3 0.0000 0.0000 0.2434 1 S S7 3 0.0000 0.0000 0.7705 1 ]
oqmd-3994701
LaNOPr
data_[La2Pr2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3643] _cell_length_b [4.3643] _cell_length_c [8.6267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaPrNO] _chemical_formula_sum '[La2 Pr2 N2 O2]' _cell_volume [164.3131] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.8810 1 Pr Pr1 2 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.5000 0.3608 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm002815717
Ba2ClIn
data_[Ba8In4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7036] _cell_length_b [8.7036] _cell_length_c [9.4787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2InCl] _chemical_formula_sum '[Ba8 In4 Cl4]' _cell_volume [718.0345] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2165 0.2500 0.6250 1 In In1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm003672805
RuTe5Tm5
data_[Tm10Te10Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6174] _cell_length_b [6.0363] _cell_length_c [8.4765] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0216] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm5Te5Ru] _chemical_formula_sum '[Tm10 Te10 Ru2]' _cell_volume [658.7187] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.1463 0.0000 0.8509 1 Tm Tm1 4 0.1469 0.0000 0.3037 1 Tm Tm2 2 0.0000 0.5000 0.0000 1 Te Te3 4 0.1668 0.5000 0.8248 1 Te Te4 4 0.1820 0.5000 0.3332 1 Te Te5 2 0.0000 0.0000 0.5000 1 Ru Ru6 2 0.0000 0.0000 0.0000 1 ]
agm003454098
Np2RbTe4
data_[Rb4Np8Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.4983] _cell_length_b [14.8812] _cell_length_c [15.5049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb(NpTe2)2] _chemical_formula_sum '[Rb4 Np8 Te16]' _cell_volume [1037.8903] _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 0.3973 0.2500 1 Np Np1 8 0.0000 0.1346 0.0625 1 Te Te2 8 0.0000 0.2357 0.6106 1 Te Te3 4 0.0000 0.0881 0.2500 1 Te Te4 4 0.0000 0.5000 0.0000 1 ]
agm005646817
HoRhY
data_[Y6Ho6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [14.4210] _cell_length_b [3.8207] _cell_length_c [8.0640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [YHoRh] _chemical_formula_sum '[Y6 Ho6 Rh6]' _cell_volume [444.3185] _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 [ Y Y0 4 0.0421 0.0000 0.8092 1 Y Y1 2 0.2500 0.0000 0.1551 1 Ho Ho2 4 0.1180 0.5000 0.4401 1 Ho Ho3 2 0.2500 0.5000 0.8030 1 Rh Rh4 4 0.1009 0.5000 0.0722 1 Rh Rh5 2 0.2500 0.0000 0.5429 1 ]
agm005935236
La3NiSn3
data_[La12Ni4Sn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6823] _cell_length_b [4.6602] _cell_length_c [15.5561] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4781] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3NiSn3] _chemical_formula_sum '[La12 Ni4 Sn12]' _cell_volume [793.3811] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0253 0.5000 0.3851 1 La La1 4 0.0941 0.5000 0.9188 1 La La2 4 0.2493 0.0000 0.7625 1 Ni Ni3 4 0.2485 0.0000 0.3923 1 Sn Sn4 4 0.0468 0.0000 0.2432 1 Sn Sn5 4 0.1268 0.0000 0.0772 1 Sn Sn6 4 0.1574 0.0000 0.5375 1 ]
agm001145085
MgNdSc2
data_[Nd1Mg1Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5261] _cell_length_b [3.5261] _cell_length_c [8.5302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdMgSc2] _chemical_formula_sum '[Nd1 Mg1 Sc2]' _cell_volume [106.0585] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Sc Sc2 2 0.0000 0.0000 0.2186 1 ]
agm002174175
Ba3Cl2Cs2O5
data_[Cs4Ba6Cl4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7123] _cell_length_b [4.7123] _cell_length_c [26.9965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2Ba3Cl2O5] _chemical_formula_sum '[Cs4 Ba6 Cl4 O10]' _cell_volume [599.4782] _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 0.0000 0.4031 1 Ba Ba1 4 0.0000 0.0000 0.1667 1 Ba Ba2 2 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.0000 0.0000 0.2844 1 O O4 8 0.0000 0.5000 0.1044 1 O O5 2 0.0000 0.0000 0.5000 1 ]
oqmd-2502076
AsCoHgLu
data_[Lu4Co4Hg4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7124] _cell_length_b [6.7124] _cell_length_c [6.7124] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCoHgAs] _chemical_formula_sum '[Lu4 Co4 Hg4 As4]' _cell_volume [302.4382] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 As As3 4 0.0000 0.0000 0.0000 1 ]
agm004708765
AgN12Pa3Re4
data_[Pa9Re12Ag3N36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [11.3646] _cell_length_b [11.3646] _cell_length_c [9.5353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Pa3Re4AgN12] _chemical_formula_sum '[Pa9 Re12 Ag3 N36]' _cell_volume [1066.5258] _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 [ Pa Pa0 9 0.0000 0.5590 0.0000 1 Re Re1 9 0.0000 0.4423 0.5000 1 Re Re2 3 0.0000 0.0000 0.5000 1 Ag Ag3 3 0.0000 0.0000 0.0000 1 N N4 18 0.0458 0.2219 0.1984 1 N N5 9 0.0000 0.6030 0.5000 1 N N6 9 0.0000 0.8407 0.5000 1 ]
agm005785834
Ce2Ge6Rh
data_[Ce4Ge12Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1321] _cell_length_b [4.0868] _cell_length_c [22.1849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ce2Ge6Rh] _chemical_formula_sum '[Ce4 Ge12 Rh2]' _cell_volume [374.6290] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.3303 1 Ce Ce1 2 0.0000 0.0000 0.9973 1 Ge Ge2 2 0.0000 0.0000 0.6002 1 Ge Ge3 2 0.0000 0.0000 0.7131 1 Ge Ge4 2 0.5000 0.0000 0.0993 1 Ge Ge5 2 0.5000 0.0000 0.2123 1 Ge Ge6 2 0.5000 0.0000 0.4547 1 Ge Ge7 2 0.5000 0.0000 0.8855 1 Rh Rh8 2 0.5000 0.0000 0.7763 1 ]
agm004036430
NiTcW2
data_[Tc2Ni2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9026] _cell_length_b [3.9026] _cell_length_c [7.6554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcNiW2] _chemical_formula_sum '[Tc2 Ni2 W4]' _cell_volume [116.5918] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.0000 0.0000 1 W W3 2 0.0000 0.5000 0.7500 1 ]
agm001484239
Al2AsHgW
data_[Al2Hg1As1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7565] _cell_length_b [4.7565] _cell_length_c [5.4032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2HgAsW] _chemical_formula_sum '[Al2 Hg1 As1 W1]' _cell_volume [122.2439] _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 2 0.0000 0.5000 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
agm004704877
AgBr12Rb4Sn3
data_[Rb8Ag2Sn6Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [11.4646] _cell_length_b [11.4646] _cell_length_c [11.4646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Rb4Ag(SnBr4)3] _chemical_formula_sum '[Rb8 Ag2 Sn6 Br24]' _cell_volume [1506.8665] _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 8 0.2500 0.2500 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Sn Sn2 6 0.0000 0.0000 0.5000 1 Br Br3 12 0.0000 0.0000 0.2492 1 Br Br4 12 0.0000 0.2500 0.5000 1 ]
agm002935195
Au2Na2Y
data_[Na4Y2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9924] _cell_length_b [3.9924] _cell_length_c [14.6834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2YAu2] _chemical_formula_sum '[Na4 Y2 Au4]' _cell_volume [234.0488] _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 0.5000 0.2500 1 Y Y1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.4046 1 ]
agm004208462
Cd2PbY
data_[Y3Cd6Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5406] _cell_length_b [3.5406] _cell_length_c [30.5044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YCd2Pb] _chemical_formula_sum '[Y3 Cd6 Pb3]' _cell_volume [331.1614] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.2531 1 Cd Cd1 3 0.0000 0.0000 0.0033 1 Cd Cd2 3 0.0000 0.0000 0.7454 1 Pb Pb3 3 0.0000 0.0000 0.4982 1 ]
agm004155476
AuFe2Sr
data_[Sr1Fe2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5463] _cell_length_b [3.5463] _cell_length_c [6.6923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrFe2Au] _chemical_formula_sum '[Sr1 Fe2 Au1]' _cell_volume [84.1659] _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 0.0000 1 Fe Fe1 2 0.0000 0.0000 0.3364 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
agm004983399
DyPmPr6Tm2
data_[Pm4Pr24Dy4Tm8] 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 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.3846] _cell_length_b [15.3111] _cell_length_c [9.7131] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3519] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PmPr6DyTm2] _chemical_formula_sum '[Pm4 Pr24 Dy4 Tm8]' _cell_volume [1384.1871] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0635 0.1754 0.4452 1 Pr Pr1 8 0.0952 0.3910 0.6175 1 Pr Pr2 8 0.2167 0.2226 0.8137 1 Pm Pm3 4 0.0000 0.0298 0.7500 1 Dy Dy4 4 0.0000 0.4109 0.2500 1 Tm Tm5 8 0.2489 0.0476 0.0489 1 ]
agm001432455
HgI2IrPd
data_[Hg1Ir1Pd1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4475] _cell_length_b [5.4475] _cell_length_c [5.0552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HgIrPdI2] _chemical_formula_sum '[Hg1 Ir1 Pd1 I2]' _cell_volume [150.0119] _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 [ Hg Hg0 1 0.5000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
agm001544909
KNb2RbTa
data_[K1Rb1Ta1Nb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0040] _cell_length_b [5.0040] _cell_length_c [6.7779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KRbTaNb2] _chemical_formula_sum '[K1 Rb1 Ta1 Nb2]' _cell_volume [169.7145] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Rb Rb1 1 0.5000 0.5000 0.5000 1 Ta Ta2 1 0.0000 0.0000 0.0000 1 Nb Nb3 2 0.0000 0.5000 0.0000 1 ]
agm005745576
CuPu3Sb2
data_[Pu12Cu4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.3036] _cell_length_b [4.6140] _cell_length_c [9.2526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Pu3CuSb2] _chemical_formula_sum '[Pu12 Cu4 Sb8]' _cell_volume [567.9495] _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 0.0649 0.2500 0.4230 1 Pu Pu1 4 0.1589 0.7500 0.9533 1 Pu Pu2 4 0.2005 0.7500 0.2335 1 Cu Cu3 4 0.0662 0.2500 0.1031 1 Sb Sb4 4 0.0332 0.2500 0.7979 1 Sb Sb5 4 0.1935 0.7500 0.5728 1 ]
agm004609639
Cl3Ni2Pm6S
data_[Pm12Ni4S2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0750] _cell_length_b [12.2037] _cell_length_c [7.3907] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4996] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6Ni2SCl3] _chemical_formula_sum '[Pm12 Ni4 S2 Cl6]' _cell_volume [605.1545] _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 8 0.2463 0.1746 0.2117 1 Pm Pm1 4 0.2198 0.5000 0.2083 1 Ni Ni2 4 0.0000 0.3323 0.0000 1 S S3 2 0.0000 0.0000 0.0000 1 Cl Cl4 4 0.0000 0.1570 0.5000 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
agm001378195
HgIrLiPb
data_[Li4Hg4Ir4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6955] _cell_length_b [6.6955] _cell_length_c [6.6955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiHgIrPb] _chemical_formula_sum '[Li4 Hg4 Ir4 Pb4]' _cell_volume [300.1610] _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 Hg Hg1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
oqmd-7146698
AsOSbSn
data_[Sn2Sb2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2241] _cell_length_b [7.1750] _cell_length_c [6.2150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [SnSbAsO] _chemical_formula_sum '[Sn2 Sb2 As2 O2]' _cell_volume [188.3660] _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 [ Sn Sn0 2 0.5000 0.1379 0.5639 1 Sb Sb1 2 0.0000 0.2937 0.9532 1 As As2 2 0.0000 0.3356 0.3904 1 O O3 2 0.5000 0.3166 0.8464 1 ]
agm003605843
NdOsSm
data_[Nd4Sm4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7808] _cell_length_b [4.3442] _cell_length_c [8.1776] _cell_angle_alpha [90.0000] _cell_angle_beta [128.4622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdSmOs] _chemical_formula_sum '[Nd4 Sm4 Os4]' _cell_volume [327.7026] _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 0.1853 0.0000 0.5836 1 Sm Sm1 4 0.0896 0.5000 0.8682 1 Os Os2 4 0.1363 0.0000 0.1366 1 ]
agm004408141
CrIr2Te
data_[Cr2Te2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8212] _cell_length_b [3.1002] _cell_length_c [4.8749] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3875] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrTeIr2] _chemical_formula_sum '[Cr2 Te2 Ir4]' _cell_volume [131.1340] _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 [ Cr Cr0 2 0.0000 0.5000 0.0000 1 Te Te1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2405 0.0000 0.2216 1 ]
oqmd-3314070
HgNiOsPb
data_[Ni4Hg4Os4Pb4] 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 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6573] _cell_length_b [6.6573] _cell_length_c [6.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NiHgOsPb] _chemical_formula_sum '[Ni4 Hg4 Os4 Pb4]' _cell_volume [295.0539] _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 [ Ni Ni0 4 0.0000 0.0000 0.5000 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm002815606
Au2ClGe
data_[Ge4Au8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.6820] _cell_length_b [6.6820] _cell_length_c [8.9051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GeAu2Cl] _chemical_formula_sum '[Ge4 Au8 Cl4]' _cell_volume [397.6085] _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 [ Ge Ge0 4 0.0000 0.0000 0.0000 1 Au Au1 8 0.2183 0.7500 0.1250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm004669129
HgK3O8Os2
data_[K3Hg1Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.1017] _cell_length_b [6.1017] _cell_length_c [10.0874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Hg(OsO4)2] _chemical_formula_sum '[K3 Hg1 Os2 O8]' _cell_volume [325.2493] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.7232 1 K K1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Os Os3 2 0.3333 0.6667 0.1564 1 O O4 6 0.1749 0.3499 0.2196 1 O O5 2 0.3333 0.6667 0.9792 1 ]
agm005824124
AlTb6Zn
data_[Tb12Al2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0599] _cell_length_b [5.0599] _cell_length_c [17.4575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb6AlZn] _chemical_formula_sum '[Tb12 Al2 Zn2]' _cell_volume [446.9608] _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 8 0.0000 0.5000 0.1047 1 Tb Tb1 4 0.0000 0.0000 0.2515 1 Al Al2 2 0.0000 0.0000 0.5000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 ]
agm002913532
C2CsMg2
data_[Cs2Mg4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3685] _cell_length_b [4.3685] _cell_length_c [12.7232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs(MgC)2] _chemical_formula_sum '[Cs2 Mg4 C4]' _cell_volume [242.8049] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.2712 1 C C2 4 0.0000 0.5000 0.2500 1 ]
agm003521260
BaMg2Pb8
data_[Ba1Mg2Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.0077] _cell_length_b [7.0077] _cell_length_c [8.5690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba(MgPb4)2] _chemical_formula_sum '[Ba1 Mg2 Pb8]' _cell_volume [420.7978] _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 0.5000 0.5000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Pb Pb2 8 0.2426 0.2426 0.1997 1 ]
agm003907629
OsP2Sc
data_[Sc2P4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.6742] _cell_length_b [3.0921] _cell_length_c [4.6795] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4434] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ScP2Os] _chemical_formula_sum '[Sc2 P4 Os2]' _cell_volume [121.5438] _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 0.0034 0.5000 0.5532 1 P P1 2 0.0100 0.0000 0.0468 1 P P2 2 0.2507 0.0000 0.7494 1 Os Os3 2 0.2360 0.5000 0.1506 1 ]
agm001494673
BrC2FeGa
data_[Ga1Fe1C2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7473] _cell_length_b [3.7473] _cell_length_c [5.4605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaFeC2Br] _chemical_formula_sum '[Ga1 Fe1 C2 Br1]' _cell_volume [76.6755] _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 [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 C C2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
agm002710824
MoNa2Ru
data_[Na8Mo4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7199] _cell_length_b [6.7199] _cell_length_c [6.7199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2MoRu] _chemical_formula_sum '[Na8 Mo4 Ru4]' _cell_volume [303.4564] _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 8 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
agm002767587
Br2GeK
data_[K3Ge3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2518] _cell_length_b [4.2518] _cell_length_c [28.5918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KGeBr2] _chemical_formula_sum '[K3 Ge3 Br6]' _cell_volume [447.6205] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Ge Ge1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.0936 1 ]
agm004732941
HoTe8Tl4Tm3
data_[Ho3Tm9Tl12Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8332] _cell_length_b [8.8332] _cell_length_c [24.5675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoTm3(TlTe2)4] _chemical_formula_sum '[Ho3 Tm9 Tl12 Te24]' _cell_volume [1660.0949] _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 Tm Tm1 9 0.0000 0.5000 0.0000 1 Tl Tl2 9 0.0000 0.5000 0.5000 1 Tl Tl3 3 -0.0000 -0.0000 0.5000 1 Te Te4 18 0.0017 0.5008 0.2630 1 Te Te5 6 0.0000 0.0000 0.2633 1 ]
agm004043803
AuMgTa2
data_[Mg2Ta4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.6150] _cell_length_b [4.4576] _cell_length_c [9.0929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [MgTa2Au] _chemical_formula_sum '[Mg2 Ta4 Au2]' _cell_volume [146.5234] _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 0.0000 0.5000 0.2617 1 Ta Ta1 2 0.0000 0.0000 0.9912 1 Ta Ta2 2 0.0000 0.5000 0.7470 1 Au Au3 2 0.0000 0.0000 0.5001 1 ]
agm005905990
BrPu3Se3
data_[Pu24Se24Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [11.7335] _cell_length_b [11.7335] _cell_length_c [11.7335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Pu3Se3Br] _chemical_formula_sum '[Pu24 Se24 Br8]' _cell_volume [1615.3978] _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 [ Pu Pu0 24 0.1248 0.1248 0.3748 1 Se Se1 24 0.1238 0.3747 0.3747 1 Br Br2 8 0.1232 0.1232 0.1232 1 ]
oqmd-6078967
In3Nd3PtRh2
data_[Nd3In3Pt1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6354] _cell_length_b [7.6354] _cell_length_c [4.0922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nd3In3PtRh2] _chemical_formula_sum '[Nd3 In3 Pt1 Rh2]' _cell_volume [206.6095] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.5899 0.0000 1 In In1 3 0.0000 0.2547 0.5000 1 Rh Rh2 2 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm004800035
AgHg2RhTm4
data_[Tm12Ag3Hg6Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0754] _cell_length_b [5.0754] _cell_length_c [24.6346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm4AgHg2Rh] _chemical_formula_sum '[Tm12 Ag3 Hg6 Rh3]' _cell_volume [549.5509] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.0000 0.1300 1 Tm Tm1 6 0.0000 0.0000 0.3820 1 Ag Ag2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.2563 1 Rh Rh4 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-6914682
HIn5
data_[In5H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.9603] _cell_length_b [5.9603] _cell_length_c [5.5685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [In5H] _chemical_formula_sum '[In5 H1]' _cell_volume [171.3165] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.5000 0.5000 1 In In1 2 0.3333 0.6667 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
agm002613435
RhTi3Y
data_[Y1Ti3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7936] _cell_length_b [4.7936] _cell_length_c [4.7936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YTi3Rh] _chemical_formula_sum '[Y1 Ti3 Rh1]' _cell_volume [110.1519] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Ti Ti1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
agm005070230
AgBr6KPu
data_[K2Pu2Ag2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.2766] _cell_length_b [7.2766] _cell_length_c [14.7152] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KPuAgBr6] _chemical_formula_sum '[K2 Pu2 Ag2 Br12]' _cell_volume [674.7746] _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 Pu Pu1 2 0.3333 0.6667 0.7500 1 Ag Ag2 2 0.3333 0.6667 0.2500 1 Br Br3 12 0.0130 0.3684 0.6392 1 ]
agm005693488
AsPSm
data_[Sm4As4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [5.8117] _cell_length_b [6.0247] _cell_length_c [7.7442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [SmAsP] _chemical_formula_sum '[Sm4 As4 P4]' _cell_volume [271.1536] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.2500 0.3258 1 As As1 4 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.2500 0.6971 1 ]
agm2000065408
Br2FYb
data_[Yb1Br2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9641] _cell_length_b [3.9641] _cell_length_c [19.1411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [YbBr2F] _chemical_formula_sum '[Yb1 Br2 F1]' _cell_volume [260.4822] _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 [ Yb Yb0 1 0.6667 0.3333 0.5000 1 Br Br1 2 0.0000 0.0000 0.3918 1 F F2 1 0.3333 0.6667 0.5000 1 ]
agm004838821
As4HoPr2Zr
data_[Pr2Ho1Zr1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1534] _cell_length_b [4.1303] _cell_length_c [7.1747] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2699] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr2HoZrAs4] _chemical_formula_sum '[Pr2 Ho1 Zr1 As4]' _cell_volume [200.1029] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.5000 0.5000 1 Pr Pr1 1 0.5000 0.0000 0.5000 1 Ho Ho2 1 0.5000 0.5000 0.0000 1 Zr Zr3 1 0.0000 0.0000 0.0000 1 As As4 2 0.2362 0.5000 0.2277 1 As As5 2 0.2490 0.0000 0.7685 1 ]
agm005888396
Au2Ce2Th
data_[Ce4Th2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4796] _cell_length_b [8.4796] _cell_length_c [3.7231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ce2ThAu2] _chemical_formula_sum '[Ce4 Th2 Au4]' _cell_volume [267.7027] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1706 0.6706 0.5000 1 Th Th1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1249 0.3751 0.0000 1 ]
agm002621930
SnTa3V
data_[Ta3V1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6828] _cell_length_b [4.6828] _cell_length_c [4.6828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ta3VSn] _chemical_formula_sum '[Ta3 V1 Sn1]' _cell_volume [102.6896] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
agm001988612
Fe2OsPa
data_[Pa3Fe6Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2952] _cell_length_b [4.2952] _cell_length_c [12.6586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaFe2Os] _chemical_formula_sum '[Pa3 Fe6 Os3]' _cell_volume [202.2465] _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 [ Pa Pa0 3 -0.0000 -0.0000 0.5000 1 Fe Fe1 6 0.0000 0.0000 0.6916 1 Os Os2 3 0.0000 0.0000 0.0000 1 ]
oqmd-3339830
BNaNiSn
data_[Na4Ni4Sn4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2395] _cell_length_b [6.2395] _cell_length_c [6.2395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaNiSnB] _chemical_formula_sum '[Na4 Ni4 Sn4 B4]' _cell_volume [242.9120] _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 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 B B3 4 0.0000 0.0000 0.0000 1 ]
agm004742555
Ge2LiNi2Tm
data_[Li1Tm1Ni2Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0787] _cell_length_b [4.0787] _cell_length_c [6.4223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiTm(NiGe)2] _chemical_formula_sum '[Li1 Tm1 Ni2 Ge2]' _cell_volume [92.5252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.8399 1 Ge Ge3 2 0.3333 0.6667 0.2186 1 ]
agm002603650
BiCrSi3
data_[Cr1Si3Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6271] _cell_length_b [4.6271] _cell_length_c [4.6271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrSi3Bi] _chemical_formula_sum '[Cr1 Si3 Bi1]' _cell_volume [99.0684] _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 0.0000 0.0000 0.0000 1 Si Si1 3 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
agm002717932
AgOV2
data_[V8Ag4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2956] _cell_length_b [6.2956] _cell_length_c [6.2956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2AgO] _chemical_formula_sum '[V8 Ag4 O4]' _cell_volume [249.5271] _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 [ V V0 8 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
agm004516215
Pm2Pt4SnZn3
data_[Pm2Zn3Sn1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2702] _cell_length_b [4.2702] _cell_length_c [10.8851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2Zn3SnPt4] _chemical_formula_sum '[Pm2 Zn3 Sn1 Pt4]' _cell_volume [198.4872] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7631 1 Zn Zn1 2 0.0000 0.5000 0.1278 1 Zn Zn2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3542 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm005872891
Ir9NbU2
data_[U2Nb1Ir9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Nb 1.6000 1.4500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0100] _cell_length_b [4.0100] _cell_length_c [12.0272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [U2NbIr9] _chemical_formula_sum '[U2 Nb1 Ir9]' _cell_volume [193.3990] _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 [ U U0 2 0.0000 0.0000 0.3309 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.5000 0.1604 1 Ir Ir3 2 0.0000 0.5000 0.5000 1 Ir Ir4 2 0.5000 0.5000 0.3294 1 Ir Ir5 1 0.5000 0.5000 0.0000 1 ]
agm004820208
Pm4SbSnTe2
data_[Pm4Sn1Sb1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7796] _cell_length_b [4.4955] _cell_length_c [7.7837] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4355] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pm4SnSbTe2] _chemical_formula_sum '[Pm4 Sn1 Sb1 Te2]' _cell_volume [256.7118] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.2487 0.5000 0.2395 1 Pm Pm1 2 0.2554 0.0000 0.7603 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 Te Te4 1 0.0000 0.5000 0.5000 1 Te Te5 1 0.5000 0.0000 0.5000 1 ]
agm006060598
Al4AuTc2
data_[Al8Tc4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9855] _cell_length_b [5.9855] _cell_length_c [6.2831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al4Tc2Au] _chemical_formula_sum '[Al8 Tc4 Au2]' _cell_volume [225.1009] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.5000 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm002310090
ErPbRu
data_[Er4Ru4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9433] _cell_length_b [4.6104] _cell_length_c [8.2305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErRuPb] _chemical_formula_sum '[Er4 Ru4 Pb4]' _cell_volume [263.4685] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0232 0.2500 0.3163 1 Ru Ru1 4 0.2474 0.7500 0.1044 1 Pb Pb2 4 0.1645 0.2500 0.9276 1 ]
oqmd-8189788
HgN2OW
data_[Hg4W4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [7.6949] _cell_length_b [5.5346] _cell_length_c [5.8328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [HgWN2O] _chemical_formula_sum '[Hg4 W4 N8 O4]' _cell_volume [248.4109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.2500 0.5233 0.7078 1 W W1 4 0.0000 0.0000 0.6815 1 N N2 8 0.0513 0.7503 0.9830 1 O O3 4 0.2500 0.1030 0.7253 1 ]
agm001097867
ErPm2Sc
data_[Pm8Er4Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9102] _cell_length_b [7.9102] _cell_length_c [7.9102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2ErSc] _chemical_formula_sum '[Pm8 Er4 Sc4]' _cell_volume [494.9568] _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 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.0000 0.5000 1 ]
agm2000137058
ClOPu
data_[Pu2Cl2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8632] _cell_length_b [3.8632] _cell_length_c [20.4034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuClO] _chemical_formula_sum '[Pu2 Cl2 O2]' _cell_volume [304.5147] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.5000 0.4392 1 Cl Cl1 2 0.0000 0.5000 0.6324 1 O O2 2 0.0000 0.0000 0.5000 1 ]
agm005129822
Ge2Rh5Sc2Sn
data_[Sc4Sn2Ge4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.5033] _cell_length_b [9.5033] _cell_length_c [3.6521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2SnGe2Rh5] _chemical_formula_sum '[Sc4 Sn2 Ge4 Rh10]' _cell_volume [329.8332] _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 4 0.1735 0.3265 0.0000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1247 0.6247 0.0000 1 Rh Rh3 8 0.0714 0.7914 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
agm2000067840
Co3PS2
data_[Co6P2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.9929] _cell_length_b [3.1621] _cell_length_c [20.0471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Co3PS2] _chemical_formula_sum '[Co6 P2 S4]' _cell_volume [443.2874] _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 [ Co Co0 2 0.1232 0.5000 0.4859 1 Co Co1 2 0.1765 0.0000 0.5945 1 Co Co2 2 0.4104 0.5000 0.4132 1 P P3 2 0.3259 0.0000 0.5000 1 S S4 2 0.1082 0.5000 0.3773 1 S S5 2 0.3602 0.5000 0.6291 1 ]
agm003453957
LaPu2S4
data_[La4Pu8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9778] _cell_length_b [13.1276] _cell_length_c [13.2051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La(PuS2)2] _chemical_formula_sum '[La4 Pu8 S16]' _cell_volume [689.5554] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3827 0.2500 1 Pu Pu1 8 0.0000 0.1322 0.0651 1 S S2 8 0.0000 0.2294 0.6216 1 S S3 4 0.0000 0.0387 0.2500 1 S S4 4 0.0000 0.5000 0.0000 1 ]
agm004527108
Al4Au3Pu2Sn
data_[Pu2Al4Sn1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3658] _cell_length_b [4.3658] _cell_length_c [10.9375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pu2Al4SnAu3] _chemical_formula_sum '[Pu2 Al4 Sn1 Au3]' _cell_volume [208.4750] _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 [ Pu Pu0 2 0.0000 0.5000 0.7547 1 Al Al1 2 0.0000 0.5000 0.3510 1 Al Al2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 Au Au5 2 0.0000 0.5000 0.1263 1 Au Au6 1 0.0000 0.0000 0.5000 1 ]
agm004349050
AlAsSc
data_[Sc1Al1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7538] _cell_length_b [3.7538] _cell_length_c [5.2359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ScAlAs] _chemical_formula_sum '[Sc1 Al1 As1]' _cell_volume [63.8949] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.3333 0.6667 0.6300 1 Al Al1 1 0.0000 0.0000 0.0537 1 As As2 1 0.6667 0.3333 0.3163 1 ]
oqmd-5542021
As2PdRb2
data_[Rb8As8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.8140] _cell_length_b [14.9034] _cell_length_c [6.2391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb2As2Pd] _chemical_formula_sum '[Rb8 As8 Pd4]' _cell_volume [633.5806] _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 0.2075 0.7500 1 Rb Rb1 4 0.0000 0.4181 0.2500 1 As As2 8 0.1789 0.1066 0.2500 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
agm002354859
CoScTl
data_[Sc3Tl3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.6209] _cell_length_b [6.6209] _cell_length_c [4.5230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ScTlCo] _chemical_formula_sum '[Sc3 Tl3 Co3]' _cell_volume [171.7060] _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 [ Sc Sc0 3 0.0000 0.4667 0.0000 1 Tl Tl1 2 0.3333 0.6667 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 Co Co3 3 0.0000 0.7872 0.5000 1 ]
agm006087876
Ho3Mg6Pr
data_[Pr2Ho6Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.2782] _cell_length_b [5.3027] _cell_length_c [11.3192] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1796] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pr(HoMg2)3] _chemical_formula_sum '[Pr2 Ho6 Mg12]' _cell_volume [534.8411] _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 0.0544 0.2500 0.3940 1 Ho Ho1 2 0.2500 0.2500 0.9981 1 Ho Ho2 2 0.3523 0.7500 0.7992 1 Ho Ho3 2 0.4567 0.2500 0.6043 1 Mg Mg4 2 0.0505 0.7500 0.9062 1 Mg Mg5 2 0.1477 0.7500 0.1962 1 Mg Mg6 2 0.1498 0.2500 0.7039 1 Mg Mg7 2 0.2522 0.7500 0.4957 1 Mg Mg8 2 0.3470 0.2500 0.2938 1 Mg Mg9 2 0.4440 0.7500 0.1006 1 ]
agm002322394
CdGaTi
data_[Ti3Cd3Ga3] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6485] _cell_length_b [7.6485] _cell_length_c [3.1624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TiCdGa] _chemical_formula_sum '[Ti3 Cd3 Ga3]' _cell_volume [160.2121] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.3725 0.5000 1 Cd Cd1 3 0.0000 0.7041 0.0000 1 Ga Ga2 2 0.3333 0.6667 0.0000 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 ]
agm004816190
LiS4Sr2Y
data_[Sr2Li1Y1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0450] _cell_length_b [4.1126] _cell_length_c [7.0564] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7497] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2LiYS4] _chemical_formula_sum '[Sr2 Li1 Y1 S4]' _cell_volume [193.5968] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.5000 0.5000 1 Sr Sr1 1 0.5000 0.0000 0.5000 1 Li Li2 1 0.5000 0.5000 0.0000 1 Y Y3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2402 0.5000 0.2257 1 S S5 2 0.2481 0.0000 0.7695 1 ]