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agm003516380
Hg2NaPb8
data_[Na2Hg4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8254] _cell_length_b [6.3818] _cell_length_c [6.3459] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4708] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na(HgPb4)2] _chemical_formula_sum '[Na2 Hg4 Pb16]' _cell_volume [676.3071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.2387 0.5000 0.3834 1 Pb Pb2 8 0.0970 0.2513 0.4896 1 Pb Pb3 4 0.0887 0.5000 0.9476 1 Pb Pb4 4 0.2095 0.0000 0.0624 1 ]
agm005625117
Ba2Cd9Rh3
data_[Ba8Cd36Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.9707] _cell_length_b [8.2397] _cell_length_c [11.9516] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0661] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba2(Cd3Rh)3] _chemical_formula_sum '[Ba8 Cd36 Rh12]' _cell_volume [1324.3232] _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 0.1748 0.5737 0.2428 1 Cd Cd1 8 0.0615 0.4164 0.4269 1 Cd Cd2 8 0.0922 0.0858 0.5320 1 Cd Cd3 8 0.1036 0.1783 0.2477 1 Cd Cd4 8 0.2234 0.0861 0.9419 1 Cd Cd5 4 0.0000 0.1625 0.7500 1 Rh Rh6 8 0.0868 0.2617 0.0063 1 Rh Rh7 4 0.2500 0.2500 0.5000 1 ]
agm004904046
Ac2DyNbO8
data_[Ac2Dy1Nb1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1701] _cell_length_b [5.6686] _cell_length_c [7.3864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Ac2DyNbO8] _chemical_formula_sum '[Ac2 Dy1 Nb1 O8]' _cell_volume [174.6041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.5000 0.5000 0.2498 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Nb Nb2 1 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.2326 0.2104 1 O O4 2 0.5000 0.1319 0.0000 1 O O5 2 0.5000 0.2381 0.5000 1 ]
agm005236890
Ir2ScSn
data_[Sc2Sn2Ir4] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8633] _cell_length_b [4.8861] _cell_length_c [10.7175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ScSnIr2] _chemical_formula_sum '[Sc2 Sn2 Ir4]' _cell_volume [149.9430] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.2366 1 ]
oqmd-2847000
NaSnTc
data_[Na4Tc4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5547] _cell_length_b [6.5547] _cell_length_c [6.5547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaTcSn] _chemical_formula_sum '[Na4 Tc4 Sn4]' _cell_volume [281.6129] _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 Tc Tc1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 ]
agm004853639
Ge2IrSTh4
data_[Th4Ge2Ir1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3272] _cell_length_b [4.2083] _cell_length_c [7.3413] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1697] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Th4Ge2IrS] _chemical_formula_sum '[Th4 Ge2 Ir1 S1]' _cell_volume [212.4852] _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 [ Th Th0 2 0.2550 0.5000 0.2496 1 Th Th1 2 0.2643 0.0000 0.7641 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Ge Ge3 1 0.0000 0.5000 0.5000 1 Ir Ir4 1 0.5000 0.5000 0.0000 1 S S5 1 0.5000 0.0000 0.5000 1 ]
agm2000096825
CuOsSe3
data_[Cu2Os2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [18.6118] _cell_length_b [6.9653] _cell_length_c [6.1733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CuOsSe3] _chemical_formula_sum '[Cu2 Os2 Se6]' _cell_volume [800.2899] _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 [ Cu Cu0 2 0.5000 0.0907 0.8701 1 Os Os1 2 0.5000 0.2959 0.2586 1 Se Se2 4 0.4030 0.1070 0.1662 1 Se Se3 2 0.5000 0.3810 0.6330 1 ]
agm003818698
CIn2
data_[In4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.1289] _cell_length_b [3.1289] _cell_length_c [11.4112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2C] _chemical_formula_sum '[In4 C2]' _cell_volume [111.7196] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.1308 1 C C1 2 0.0000 0.0000 0.5000 1 ]
oqmd-9028076
MnS3TlZr
data_[Zr2Mn2Tl2S6] 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 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9047] _cell_length_b [3.7521] _cell_length_c [10.0713] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4227] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrMnTlS3] _chemical_formula_sum '[Zr2 Mn2 Tl2 S6]' _cell_volume [276.1249] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3148 0.2500 0.8485 1 Mn Mn1 2 0.0699 0.7500 0.6124 1 Tl Tl2 2 0.2737 0.7500 0.2997 1 S S3 2 0.0877 0.7500 0.8487 1 S S4 2 0.2288 0.2500 0.5728 1 S S5 2 0.4422 0.2500 0.1293 1 ]
agm001444495
BaBiMoRe2
data_[Ba1Re2Bi1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Re 1.9000 1.3500 0.7125 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9727] _cell_length_b [4.9727] _cell_length_c [5.7039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaRe2BiMo] _chemical_formula_sum '[Ba1 Re2 Bi1 Mo1]' _cell_volume [141.0463] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Mo Mo3 1 0.5000 0.5000 0.5000 1 ]
agm002279635
CrCu3H4
data_[Cr1Cu3H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9272] _cell_length_b [3.9272] _cell_length_c [3.9272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrCu3H4] _chemical_formula_sum '[Cr1 Cu3 H4]' _cell_volume [60.5696] _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 Cu Cu1 3 0.0000 0.5000 0.5000 1 H H2 3 0.0000 0.0000 0.5000 1 H H3 1 0.5000 0.5000 0.5000 1 ]
agm004838040
AsCl2Nd4P
data_[Nd4As1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2960] _cell_length_b [4.1869] _cell_length_c [7.3199] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd4AsPCl2] _chemical_formula_sum '[Nd4 As1 P1 Cl2]' _cell_volume [210.8875] _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 2 0.2275 0.5000 0.2170 1 Nd Nd1 2 0.2462 0.0000 0.7795 1 As As2 1 0.5000 0.5000 0.0000 1 P P3 1 0.0000 0.0000 0.0000 1 Cl Cl4 1 0.0000 0.5000 0.5000 1 Cl Cl5 1 0.5000 0.0000 0.5000 1 ]
agm002611829
BrPtTi3
data_[Ti3Pt1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5746] _cell_length_b [4.5746] _cell_length_c [4.5746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ti3PtBr] _chemical_formula_sum '[Ti3 Pt1 Br1]' _cell_volume [95.7323] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 3 0.0000 0.0000 0.5000 1 Pt Pt1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
agm003316037
Ag2Pd2Tb5
data_[Tb20Ag8Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [15.6055] _cell_length_b [7.4338] _cell_length_c [7.8375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Tb5(AgPd)2] _chemical_formula_sum '[Tb20 Ag8 Pd8]' _cell_volume [909.2122] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 16 0.1309 0.1718 0.6762 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2108 0.0000 0.0000 1 Pd Pd3 8 0.0000 0.1279 0.3693 1 ]
agm001222220
HgNdSb2
data_[Nd1Hg1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8361] _cell_length_b [4.8361] _cell_length_c [4.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdHgSb2] _chemical_formula_sum '[Nd1 Hg1 Sb2]' _cell_volume [108.2183] _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 Hg Hg1 1 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 ]
agm003066332
GaInSr
data_[Sr2In2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9008] _cell_length_b [4.9008] _cell_length_c [7.9939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [SrInGa] _chemical_formula_sum '[Sr2 In2 Ga2]' _cell_volume [166.2739] _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 0.2383 1 In In1 2 0.3333 0.6667 0.4530 1 Ga Ga2 2 0.3333 0.6667 0.0414 1 ]
agm004244693
KMnRh2
data_[K2Mn2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8610] _cell_length_b [5.1859] _cell_length_c [9.6705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KMnRh2] _chemical_formula_sum '[K2 Mn2 Rh4]' _cell_volume [143.4825] _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 0.5000 0.5000 1 Mn Mn1 2 0.0000 0.5000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.2834 1 ]
agm2000023261
AsSb
data_[Sb2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2010] _cell_length_b [4.2010] _cell_length_c [18.1508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SbAs] _chemical_formula_sum '[Sb2 As2]' _cell_volume [320.3254] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.4428 1 Sb Sb1 1 0.5000 0.5000 0.4115 1 As As2 1 0.0000 0.0000 0.5851 1 As As3 1 0.5000 0.5000 0.5607 1 ]
agm004333342
Re2RhSi
data_[Re4Si2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1110] _cell_length_b [8.0021] _cell_length_c [2.7912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Re2SiRh] _chemical_formula_sum '[Re4 Si2 Rh2]' _cell_volume [114.1573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 4 0.2500 0.2500 0.0000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
agm004402332
Hg2RhZr
data_[Zr2Hg4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2678] _cell_length_b [4.2678] _cell_length_c [8.4272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrHg2Rh] _chemical_formula_sum '[Zr2 Hg4 Rh2]' _cell_volume [153.4956] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
agm2000101046
Br2Ce2S3
data_[Ce4S6Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [22.3741] _cell_length_b [5.8174] _cell_length_c [7.2535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Ce2S3Br2] _chemical_formula_sum '[Ce4 S6 Br4]' _cell_volume [944.1138] _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 0.4071 0.3867 0.2031 1 S S1 4 0.3352 0.4055 0.9249 1 S S2 2 0.5000 0.4248 0.9300 1 Br Br3 4 0.4126 0.1051 0.5590 1 ]
oqmd-5491378
HgRuSn2
data_[Sn8Hg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9821] _cell_length_b [6.9821] _cell_length_c [6.9821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sn2HgRu] _chemical_formula_sum '[Sn8 Hg4 Ru4]' _cell_volume [340.3767] _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 [ Sn Sn0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.2500 0.2500 0.2500 1 Hg Hg2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.0000 0.0000 0.5000 1 ]
agm005436794
HgMn4Tl
data_[Mn16Tl4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5524] _cell_length_b [7.5524] _cell_length_c [7.5524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mn4TlHg] _chemical_formula_sum '[Mn16 Tl4 Hg4]' _cell_volume [430.7865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 16 0.1250 0.1250 0.3750 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
agm004653729
Er3PbSm2Tm6
data_[Sm4Er6Tm12Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0343] _cell_length_b [10.4579] _cell_length_c [11.6178] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0177] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Er3Tm6Pb] _chemical_formula_sum '[Sm4 Er6 Tm12 Pb2]' _cell_volume [721.9741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3338 0.0000 1 Er Er1 4 0.0000 0.1670 0.5000 1 Er Er2 2 0.0000 0.5000 0.5000 1 Tm Tm3 8 0.2471 0.1643 0.2509 1 Tm Tm4 4 0.2453 0.0000 0.7480 1 Pb Pb5 2 0.0000 0.0000 0.0000 1 ]
agm005983650
Ac2Au4Pu
data_[Ac2Pu1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3943] _cell_length_b [5.3943] _cell_length_c [7.2261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2PuAu4] _chemical_formula_sum '[Ac2 Pu1 Au4]' _cell_volume [210.2671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.5000 0.5000 0.5000 1 Pu Pu2 1 0.5000 0.5000 0.0000 1 Au Au3 4 0.0000 0.5000 0.2356 1 ]
agm004965326
CePRb2S6
data_[Rb2Ce1P1S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.3390] _cell_length_b [7.3390] _cell_length_c [6.4076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb2CePS6] _chemical_formula_sum '[Rb2 Ce1 P1 S6]' _cell_volume [298.8810] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.8076 1 Ce Ce1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 S S3 6 0.1483 0.2966 0.1963 1 ]
agm003393670
AuGa2Nb2
data_[Nb4Ga4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4334] _cell_length_b [12.8993] _cell_length_c [2.9593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Nb2Ga2Au] _chemical_formula_sum '[Nb4 Ga4 Au2]' _cell_volume [169.2387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.3923 0.5000 1 Ga Ga1 4 0.0000 0.1994 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm004268558
CoFeTl2
data_[Tl2Fe1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2051] _cell_length_b [3.2051] _cell_length_c [6.7790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2FeCo] _chemical_formula_sum '[Tl2 Fe1 Co1]' _cell_volume [69.6382] _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 [ Tl Tl0 2 0.0000 0.0000 0.2397 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.5000 0.5000 0.0000 1 ]
oqmd-2035563
Br3RbV
data_[Rb6V6Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [12.8365] _cell_length_b [12.8365] _cell_length_c [6.4358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [RbVBr3] _chemical_formula_sum '[Rb6 V6 Br18]' _cell_volume [918.3922] _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 [ Rb Rb0 6 0.0000 0.3327 0.7699 1 V V1 4 0.3333 0.6667 0.0528 1 V V2 2 0.0000 0.0000 0.4959 1 Br Br3 12 0.1715 0.5042 0.3028 1 Br Br4 6 0.0000 0.1621 0.2453 1 ]
agm002803705
Br2NbTc
data_[Nb4Tc4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7819] _cell_length_b [5.7819] _cell_length_c [11.5095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbTcBr2] _chemical_formula_sum '[Nb4 Tc4 Br8]' _cell_volume [384.7611] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.2340 0.2500 0.1250 1 ]
agm005568158
Ce2Rh5Si2
data_[Ce2Si2Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1373] _cell_length_b [4.1373] _cell_length_c [8.9186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2Si2Rh5] _chemical_formula_sum '[Ce2 Si2 Rh5]' _cell_volume [152.6612] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.5000 0.5000 0.1401 1 Rh Rh3 4 0.0000 0.5000 0.2651 1 Rh Rh4 1 0.5000 0.5000 0.5000 1 ]
oqmd-7544866
CuErMgS2Te
data_[Er4Mg4Cu4Te4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7905] _cell_length_b [13.1292] _cell_length_c [10.7110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErMgCuTeS2] _chemical_formula_sum '[Er4 Mg4 Cu4 Te4 S8]' _cell_volume [533.0506] _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 0.0000 0.5000 0.0000 1 Mg Mg1 4 0.0000 0.3061 0.2500 1 Cu Cu2 4 0.0000 0.0171 0.7500 1 Te Te3 4 0.0000 0.3787 0.7500 1 S S4 8 0.0000 0.1307 0.5856 1 ]
mp-683967
Cd7Cl8O17Te7
data_[Cd28Te28Cl32O68] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [14.7966] _cell_length_b [6.8113] _cell_length_c [28.5555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [Cd7Te7Cl8O17] _chemical_formula_sum '[Cd28 Te28 Cl32 O68]' _cell_volume [2877.9465] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0666 0.8634 0.6290 1 Cd Cd1 4 0.0731 0.8963 0.4900 1 Cd Cd2 4 0.0739 0.3828 0.5553 1 Cd Cd3 4 0.0781 0.3626 0.6919 1 Cd Cd4 4 0.0899 0.3891 0.4177 1 Cd Cd5 4 0.0986 0.9038 0.7661 1 Cd Cd6 4 0.1107 0.9052 0.3505 1 Te Te7 4 0.0813 0.4282 0.8482 1 Te Te8 4 0.0929 0.4244 0.2646 1 Te Te9 4 0.0956 0.9642 0.9008 1 Te Te10 4 0.1045 0.9737 0.2148 1 Te Te11 4 0.1114 0.4220 0.9814 1 Te Te12 4 0.1188 0.9590 0.0662 1 Te Te13 4 0.1196 0.4898 0.1186 1 Cl Cl14 4 0.1621 0.7159 0.5583 1 Cl Cl15 4 0.1771 0.6897 0.6881 1 Cl Cl16 4 0.1777 0.1893 0.6209 1 Cl Cl17 4 0.1870 0.2140 0.4933 1 Cl Cl18 4 0.1900 0.7182 0.4325 1 Cl Cl19 4 0.1927 0.2163 0.7507 1 Cl Cl20 4 0.2039 0.2213 0.3644 1 Cl Cl21 4 0.2439 0.7372 0.8092 1 O O22 4 0.0049 0.0894 0.5528 1 O O23 4 0.0085 0.5078 0.6264 1 O O24 4 0.0117 0.4994 0.4819 1 O O25 4 0.0187 0.0329 0.6941 1 O O26 4 0.0265 0.0424 0.4217 1 O O27 4 0.0344 0.6016 0.7767 1 O O28 4 0.0465 0.6015 0.3492 1 O O29 4 0.0669 0.0512 0.8399 1 O O30 4 0.0669 0.6649 0.8866 1 O O31 4 0.0696 0.6575 0.2272 1 O O32 4 0.0735 0.0387 0.2774 1 O O33 4 0.0854 0.1626 0.0006 1 O O34 4 0.0874 0.1717 0.1066 1 O O35 4 0.0941 0.2893 0.9119 1 O O36 4 0.0971 0.2795 0.2054 1 O O37 4 0.1157 0.5315 0.0513 1 O O38 4 0.1218 0.7879 0.1225 1 ]
agm2000075045
Ag4As3Y
data_[Y1Ag4As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.0863] _cell_length_b [4.5982] _cell_length_c [20.8735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [YAg4As3] _chemical_formula_sum '[Y1 Ag4 As3]' _cell_volume [488.1885] _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 0.5650 0.0000 0.5069 1 Ag Ag1 1 0.0478 0.5000 0.5147 1 Ag Ag2 1 0.2240 0.5000 0.3830 1 Ag Ag3 1 0.5188 0.5000 0.6093 1 Ag Ag4 1 0.5874 0.0000 0.3618 1 As As5 1 0.0970 0.0000 0.5712 1 As As6 1 0.7260 0.5000 0.4100 1 As As7 1 0.7311 0.0000 0.6432 1 ]
agm2000077991
FRb3S
data_[Rb3S1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2578] _cell_length_b [8.1460] _cell_length_c [18.7380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Rb3SF] _chemical_formula_sum '[Rb3 S1 F1]' _cell_volume [649.9151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.5000 0.2722 0.5480 1 Rb Rb1 1 0.5000 0.0000 0.3636 1 S S2 1 0.0000 0.0000 0.4774 1 F F3 1 0.0000 0.5000 0.5631 1 ]
agm004238602
BrSc2
data_[Sc2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5022] _cell_length_b [4.5022] _cell_length_c [3.4687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2Br] _chemical_formula_sum '[Sc2 Br1]' _cell_volume [70.3110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.5000 1 Br Br1 1 0.0000 0.0000 0.0000 1 ]
oqmd-3004762
Ba2SbSn
data_[Ba8Sn4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3272] _cell_length_b [8.3272] _cell_length_c [8.3272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ba2SnSb] _chemical_formula_sum '[Ba8 Sn4 Sb4]' _cell_volume [577.4369] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ba Ba1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.2500 0.2500 0.7500 1 ]
agm004979528
CuKP2S6
data_[K4Cu4P8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8331] _cell_length_b [15.0028] _cell_length_c [5.8071] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8193] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KCu(PS3)2] _chemical_formula_sum '[K4 Cu4 P8 S24]' _cell_volume [1094.3451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1268 0.2500 1 Cu Cu1 4 0.0000 0.3541 0.7500 1 P P2 8 0.2142 0.4313 0.1451 1 S S3 8 0.1298 0.0783 0.7967 1 S S4 8 0.1347 0.3183 0.0209 1 S S5 8 0.1473 0.4522 0.4518 1 ]
agm005193647
AcCdSmY
data_[Ac1Sm1Y1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8056] _cell_length_b [3.8056] _cell_length_c [9.0168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AcSmYCd] _chemical_formula_sum '[Ac1 Sm1 Y1 Cd1]' _cell_volume [130.5871] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0738 1 Sm Sm1 1 0.5000 0.5000 0.7804 1 Y Y2 1 0.5000 0.5000 0.3650 1 Cd Cd3 1 0.0000 0.0000 0.5654 1 ]
agm003629879
CdPt2Y
data_[Y2Cd2Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.9646] _cell_length_b [6.0867] _cell_length_c [5.1164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [YCdPt2] _chemical_formula_sum '[Y2 Cd2 Pt4]' _cell_volume [154.6070] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.6951 1 Cd Cd1 2 0.0000 0.0000 0.7137 1 Pt Pt2 4 0.0000 0.2514 0.1949 1 ]
agm004391867
Be2CrK
data_[K2Be4Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.1889] _cell_length_b [2.5782] _cell_length_c [6.4414] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [KBe2Cr] _chemical_formula_sum '[K2 Be4 Cr2]' _cell_volume [149.1322] _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 0.2654 0.0000 0.7763 1 Be Be1 2 0.0587 0.0000 0.1077 1 Be Be2 2 0.2247 0.5000 0.2891 1 Cr Cr3 2 0.4512 0.0000 0.3269 1 ]
oqmd-6832608
CPbTiY
data_[Y2Ti2Pb2C2] 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 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3928] _cell_length_b [3.3928] _cell_length_c [15.1914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [YTiPbC] _chemical_formula_sum '[Y2 Ti2 Pb2 C2]' _cell_volume [151.4452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.3333 0.6667 0.4183 1 Ti Ti1 2 0.3333 0.6667 0.0793 1 Pb Pb2 2 0.3333 0.6667 0.7370 1 C C3 2 0.0000 0.0000 0.0155 1 ]
agm004058883
Cd2RhTe
data_[Cd4Te2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1338] _cell_length_b [4.6345] _cell_length_c [12.6849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cd2TeRh] _chemical_formula_sum '[Cd4 Te2 Rh2]' _cell_volume [184.2338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.0125 1 Cd Cd1 2 0.0000 0.5000 0.1763 1 Te Te2 2 0.0000 0.5000 0.8209 1 Rh Rh3 2 0.0000 0.0000 0.4903 1 ]
agm001664881
BCdHf2Zr
data_[Hf2Zr1Cd1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6100] _cell_length_b [4.6100] _cell_length_c [4.6602] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2ZrCdB] _chemical_formula_sum '[Hf2 Zr1 Cd1 B1]' _cell_volume [99.0389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 B B3 1 0.0000 0.0000 0.0000 1 ]
agm002816051
ClGaNi2
data_[Ga4Ni8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3841] _cell_length_b [4.3841] _cell_length_c [13.6661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaNi2Cl] _chemical_formula_sum '[Ga4 Ni8 Cl4]' _cell_volume [262.6725] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Ni Ni1 8 0.2012 0.2500 0.6250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm005190007
CaLiRhSr
data_[Sr3Li3Ca3Rh3] 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 Ca 1.0000 1.8000 1.1400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3325] _cell_length_b [4.3325] _cell_length_c [21.4572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [SrLiCaRh] _chemical_formula_sum '[Sr3 Li3 Ca3 Rh3]' _cell_volume [348.8077] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.9591 1 Li Li1 3 0.0000 0.0000 0.7191 1 Ca Ca2 3 0.0000 0.0000 0.1318 1 Rh Rh3 3 0.0000 0.0000 0.3844 1 ]
agm001342104
CuEuHgZn
data_[Eu4Zn4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9291] _cell_length_b [6.9291] _cell_length_c [6.9291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuZnCuHg] _chemical_formula_sum '[Eu4 Zn4 Cu4 Hg4]' _cell_volume [332.6849] _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 [ Eu Eu0 4 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
agm003925211
LiP2Tl
data_[Li1Tl1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2314] _cell_length_b [3.2314] _cell_length_c [7.4045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiTlP2] _chemical_formula_sum '[Li1 Tl1 P2]' _cell_volume [77.3191] _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 0.8082 1 Tl Tl1 1 0.0000 0.0000 0.5197 1 P P2 1 0.0000 0.0000 0.0294 1 P P3 1 0.5000 0.5000 0.1427 1 ]
agm004970570
AlH6Li2Mn
data_[Li4Mn2Al2H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.6056] _cell_length_b [4.6558] _cell_length_c [7.9652] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3239] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2MnAlH6] _chemical_formula_sum '[Li4 Mn2 Al2 H12]' _cell_volume [139.3502] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2457 0.5300 0.7495 1 Mn Mn1 2 0.0000 0.0000 0.5000 1 Al Al2 2 0.5000 0.0000 0.0000 1 H H3 4 0.1358 0.7041 0.4494 1 H H4 4 0.2468 0.1888 0.4502 1 H H5 4 0.3439 0.5414 0.2421 1 ]
agm003857370
HgMoW
data_[Hg1Mo1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6441] _cell_length_b [4.6441] _cell_length_c [2.7884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HgMoW] _chemical_formula_sum '[Hg1 Mo1 W1]' _cell_volume [52.0805] _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 0.0000 0.0000 0.9943 1 Mo Mo1 1 0.3333 0.6667 0.3825 1 W W2 1 0.6667 0.3333 0.6232 1 ]
agm005520176
Ba3Co
data_[Ba12Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [9.0984] _cell_length_b [9.0984] _cell_length_c [9.4174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ba3Co] _chemical_formula_sum '[Ba12 Co4]' _cell_volume [675.1359] _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 6 0.0000 0.5000 0.0000 1 Ba Ba1 6 0.1316 0.2631 0.7500 1 Co Co2 2 0.0000 0.0000 0.0000 1 Co Co3 2 0.3333 0.6667 0.2500 1 ]
agm002820197
Ag2CrI
data_[Cr4Ag8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.2229] _cell_length_b [8.2229] _cell_length_c [5.5651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrAg2I] _chemical_formula_sum '[Cr4 Ag8 I4]' _cell_volume [376.2893] _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 Ag Ag1 8 0.2305 0.2500 0.6250 1 I I2 4 0.0000 0.0000 0.0000 1 ]
agm005687447
In8Nd3Ni3
data_[Nd6In16Ni6] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9990] _cell_length_b [4.8420] _cell_length_c [9.1643] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3In8Ni3] _chemical_formula_sum '[Nd6 In16 Ni6]' _cell_volume [635.6452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2176 0.5000 0.7134 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 In In2 4 0.0106 0.5000 0.6785 1 In In3 4 0.1359 0.0000 0.4365 1 In In4 4 0.1453 0.5000 0.2503 1 In In5 4 0.1495 0.0000 0.8636 1 Ni Ni6 4 0.1628 0.5000 0.9905 1 Ni Ni7 2 0.0000 0.0000 0.5000 1 ]
agm001515146
I2IrMoN
data_[Mo1Ir1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4766] _cell_length_b [5.4766] _cell_length_c [4.9598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MoIrI2N] _chemical_formula_sum '[Mo1 Ir1 I2 N1]' _cell_volume [148.7605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.0000 0.0000 0.0000 1 I I2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm001244518
BiMgNa2
data_[Na2Mg1Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6624] _cell_length_b [4.6624] _cell_length_c [5.0626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2MgBi] _chemical_formula_sum '[Na2 Mg1 Bi1]' _cell_volume [110.0515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 ]
agm004111260
Co2FeMo
data_[Fe4Co8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8222] _cell_length_b [5.8222] _cell_length_c [5.8222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeCo2Mo] _chemical_formula_sum '[Fe4 Co8 Mo4]' _cell_volume [197.3648] _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 [ Fe Fe0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
agm001222392
ErPa2Sb
data_[Er1Pa2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4480] _cell_length_b [4.4480] _cell_length_c [5.0650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErPa2Sb] _chemical_formula_sum '[Er1 Pa2 Sb1]' _cell_volume [100.2110] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Pa Pa1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
agm003648791
HoMg4Pd5
data_[Ho1Mg4Pd5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2777] _cell_length_b [3.2777] _cell_length_c [16.0271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HoMg4Pd5] _chemical_formula_sum '[Ho1 Mg4 Pd5]' _cell_volume [172.1836] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.2118 1 Mg Mg2 2 0.0000 0.0000 0.4040 1 Pd Pd3 2 0.5000 0.5000 0.1142 1 Pd Pd4 2 0.5000 0.5000 0.3072 1 Pd Pd5 1 0.5000 0.5000 0.5000 1 ]
agm005716705
Ac5Sc4Tl4
data_[Ac10Sc8Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.2321] _cell_length_b [13.2321] _cell_length_c [4.9132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ac5(ScTl)4] _chemical_formula_sum '[Ac10 Sc8 Tl8]' _cell_volume [860.2496] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.1358 0.2029 0.5000 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Sc Sc2 8 0.0652 0.5975 0.5000 1 Tl Tl3 8 0.0550 0.7372 0.0000 1 ]
agm003696751
In6Tm8Y
data_[Y3Tm24In18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.9309] _cell_length_b [8.9309] _cell_length_c [19.3387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Y(Tm4In3)2] _chemical_formula_sum '[Y3 Tm24 In18]' _cell_volume [1335.8153] _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 0.0000 1 Tm Tm1 18 0.0003 0.3344 0.8872 1 Tm Tm2 6 0.0000 0.0000 0.3335 1 In In3 18 0.0001 0.3348 0.0609 1 ]
agm004703707
K4Np3O12Rb
data_[K8Rb2Np6O24] 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 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.8505] _cell_length_b [8.8505] _cell_length_c [8.8505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4RbNp3O12] _chemical_formula_sum '[K8 Rb2 Np6 O24]' _cell_volume [693.2770] _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 8 0.2500 0.2500 0.2500 1 Rb Rb1 2 0.0000 0.0000 0.0000 1 Np Np2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2901 1 O O4 12 0.0000 0.2500 0.5000 1 ]
agm005979104
Ca3InPt8
data_[Ca9In3Pt24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.4447] _cell_length_b [5.4447] _cell_length_c [26.5179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ca3InPt8] _chemical_formula_sum '[Ca9 In3 Pt24]' _cell_volume [680.8071] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.3751 1 Ca Ca1 3 0.0000 0.0000 0.5022 1 Ca Ca2 3 0.0000 0.0000 0.9972 1 In In3 3 0.0000 0.0000 0.8749 1 Pt Pt4 9 0.0017 0.5008 0.4378 1 Pt Pt5 9 0.1669 0.3337 0.2706 1 Pt Pt6 3 0.0000 0.0000 0.1877 1 Pt Pt7 3 0.0000 0.0000 0.6876 1 ]
oqmd-6411409
CdSiTl
data_[Tl3Cd3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8112] _cell_length_b [7.8112] _cell_length_c [4.0782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [TlCdSi] _chemical_formula_sum '[Tl3 Cd3 Si3]' _cell_volume [215.4926] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.2680 0.5000 1 Cd Cd1 3 0.0000 0.5982 0.0000 1 Si Si2 2 0.3333 0.6667 0.5000 1 Si Si3 1 0.0000 0.0000 0.0000 1 ]
agm005980790
CeNd3Ru8
data_[Ce3Nd9Ru24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.3956] _cell_length_b [5.3956] _cell_length_c [26.6487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeNd3Ru8] _chemical_formula_sum '[Ce3 Nd9 Ru24]' _cell_volume [671.8761] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.8749 1 Nd Nd1 3 0.0000 0.0000 0.3752 1 Nd Nd2 3 0.0000 0.0000 0.5001 1 Nd Nd3 3 0.0000 0.0000 0.9999 1 Ru Ru4 9 0.0015 0.5008 0.4381 1 Ru Ru5 9 0.1668 0.3337 0.2702 1 Ru Ru6 3 0.0000 0.0000 0.1874 1 Ru Ru7 3 0.0000 0.0000 0.6873 1 ]
agm004722207
Na4Sc3Se8Th
data_[Na12Th3Sc9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0330] _cell_length_b [8.0330] _cell_length_c [21.0624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4ThSc3Se8] _chemical_formula_sum '[Na12 Th3 Sc9 Se24]' _cell_volume [1177.0448] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 Th Th2 3 -0.0000 -0.0000 0.0000 1 Sc Sc3 9 0.0000 0.5000 0.0000 1 Se Se4 18 0.0141 0.5070 0.2575 1 Se Se5 6 0.0000 0.0000 0.2611 1 ]
agm001218784
ErIrPd2
data_[Er1Ir1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1014] _cell_length_b [4.1014] _cell_length_c [4.0367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErIrPd2] _chemical_formula_sum '[Er1 Ir1 Pd2]' _cell_volume [67.9035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.5000 0.5000 0.5000 1 Pd Pd1 2 0.0000 0.5000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
oqmd-6809414
Ga2NdNi4Pr
data_[Pr1Nd1Ga2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0173] _cell_length_b [5.1530] _cell_length_c [6.7457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [PrNd(GaNi2)2] _chemical_formula_sum '[Pr1 Nd1 Ga2 Ni4]' _cell_volume [139.6424] _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 0.2008 1 Nd Nd1 1 0.0000 0.0000 0.7987 1 Ga Ga2 1 0.5000 0.0000 0.1742 1 Ga Ga3 1 0.5000 0.5000 0.8255 1 Ni Ni4 2 0.5000 0.2498 0.5002 1 Ni Ni5 1 0.0000 0.0000 0.3788 1 Ni Ni6 1 0.0000 0.5000 0.6216 1 ]
agm004187131
W2YZr
data_[Y1Zr1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9254] _cell_length_b [4.7967] _cell_length_c [5.9392] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4241] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [YZrW2] _chemical_formula_sum '[Y1 Zr1 W2]' _cell_volume [81.9646] _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 0.0000 1 Zr Zr1 1 0.0000 0.5000 0.5000 1 W W2 2 0.2699 0.0000 0.2905 1 ]
agm002930946
Cu2MgTl2
data_[Mg2Tl4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4488] _cell_length_b [3.4488] _cell_length_c [17.6324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg(TlCu)2] _chemical_formula_sum '[Mg2 Tl4 Cu4]' _cell_volume [209.7218] _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 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.3816 1 Cu Cu2 4 0.0000 0.5000 0.2500 1 ]
agm005844204
HgLi5Zn2
data_[Li10Zn4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0367] _cell_length_b [4.0367] _cell_length_c [15.9771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li5Zn2Hg] _chemical_formula_sum '[Li10 Zn4 Hg2]' _cell_volume [260.3439] _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 8 0.0000 0.5000 0.1308 1 Li Li1 2 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.2521 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
agm1000006842
P2W
data_[P4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [16.8017] _cell_length_b [5.2054] _cell_length_c [16.8017] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [P2W] _chemical_formula_sum '[P4 W2]' _cell_volume [1272.5923] _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 [ P P0 2 0.3780 0.2906 0.4571 1 P P1 2 0.6147 0.2906 0.5977 1 W W2 2 0.5073 0.2350 0.4453 1 ]
agm004783884
CaN4OsTm2
data_[Ca4Tm8Os4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4047] _cell_length_b [11.6599] _cell_length_c [11.4771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTm2OsN4] _chemical_formula_sum '[Ca4 Tm8 Os4 N16]' _cell_volume [455.6195] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1279 0.7500 1 Tm Tm1 8 0.0000 0.3684 0.5340 1 Os Os2 4 0.0000 0.1390 0.2500 1 N N3 8 0.0000 0.2564 0.1235 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4391 0.7500 1 ]
agm001296629
AgCdPbPt
data_[Cd4Ag4Pt4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8834] _cell_length_b [6.8834] _cell_length_c [6.8834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdAgPtPb] _chemical_formula_sum '[Cd4 Ag4 Pt4 Pb4]' _cell_volume [326.1480] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm005924119
AgRh2Tb5
data_[Tb20Ag4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.7508] _cell_length_b [7.7508] _cell_length_c [13.3650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Tb5AgRh2] _chemical_formula_sum '[Tb20 Ag4 Rh8]' _cell_volume [802.9012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 16 0.1602 0.3398 0.3632 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.2500 1 Rh Rh3 8 0.1396 0.3604 0.0000 1 ]
agm005650250
Nd6Sm2Y5
data_[Nd12Sm4Y10] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [11.8224] _cell_length_b [20.7123] _cell_length_c [3.6646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Nd6Sm2Y5] _chemical_formula_sum '[Nd12 Sm4 Y10]' _cell_volume [897.3350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0622 0.0770 0.0000 1 Nd Nd1 4 0.0790 0.3647 0.0000 1 Nd Nd2 4 0.1754 0.6307 0.5000 1 Sm Sm3 4 0.1691 0.7857 0.0000 1 Y Y4 4 0.0911 0.2229 0.5000 1 Y Y5 4 0.1987 0.9425 0.5000 1 Y Y6 2 0.0000 0.5000 0.5000 1 ]
agm005827947
InO4Rh
data_[In4Rh4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.6850] _cell_length_b [6.6850] _cell_length_c [6.5510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [InRhO4] _chemical_formula_sum '[In4 Rh4 O16]' _cell_volume [292.7595] _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 [ In In0 4 0.0000 0.0000 0.5020 1 Rh Rh1 4 0.0000 0.0000 0.9936 1 O O2 8 0.0000 0.1884 0.7687 1 O O3 8 0.0000 0.1998 0.2335 1 ]
agm001076383
La4N2Pd
data_[La8Pd2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.4409] _cell_length_b [5.4409] _cell_length_c [13.2476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La4PdN2] _chemical_formula_sum '[La8 Pd2 N4]' _cell_volume [392.1672] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.2556 1 La La1 4 0.0000 0.5000 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 N N3 4 0.0000 0.0000 0.4077 1 ]
agm005092115
CaCl6HgSr
data_[Sr2Ca2Hg2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [6.9452] _cell_length_b [6.9452] _cell_length_c [12.8513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [SrCaHgCl6] _chemical_formula_sum '[Sr2 Ca2 Hg2 Cl12]' _cell_volume [536.8391] _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 Ca Ca1 2 0.3333 0.6667 0.2500 1 Hg Hg2 2 0.3333 0.6667 0.7500 1 Cl Cl3 12 0.0039 0.3511 0.6302 1 ]
agm005738204
Ga2SiSm3
data_[Sm12Ga8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.0682] _cell_length_b [4.0877] _cell_length_c [12.2363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sm3Ga2Si] _chemical_formula_sum '[Sm12 Ga8 Si4]' _cell_volume [603.6313] _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 0.0628 0.2500 0.6227 1 Sm Sm1 4 0.1162 0.7500 0.0529 1 Sm Sm2 4 0.2088 0.2500 0.2888 1 Ga Ga3 4 0.0216 0.7500 0.8097 1 Ga Ga4 4 0.1899 0.7500 0.4872 1 Si Si5 4 0.1315 0.2500 0.8697 1 ]
agm005834542
B3Fe10Mg
data_[Mg8Fe80B24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6726] _cell_length_b [10.6726] _cell_length_c [10.6726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgFe10B3] _chemical_formula_sum '[Mg8 Fe80 B24]' _cell_volume [1215.6594] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Fe Fe1 48 0.0000 0.1685 0.1685 1 Fe Fe2 32 0.1139 0.1139 0.3861 1 B B3 24 0.0000 0.0000 0.2726 1 ]
agm002289215
AuMnPu2
data_[Pu8Mn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0665] _cell_length_b [7.0665] _cell_length_c [7.0665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pu2MnAu] _chemical_formula_sum '[Pu8 Mn4 Au4]' _cell_volume [352.8669] _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 8 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
oqmd-6634798
CuGe2Li4Rh
data_[Li4Cu1Ge2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2063] _cell_length_b [4.2063] _cell_length_c [5.9358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li4CuGe2Rh] _chemical_formula_sum '[Li4 Cu1 Ge2 Rh1]' _cell_volume [105.0215] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7447 1 Li Li1 1 0.0000 0.0000 0.0000 1 Li Li2 1 0.5000 0.5000 0.5000 1 Cu Cu3 1 0.0000 0.0000 0.5000 1 Ge Ge4 2 0.0000 0.5000 0.2430 1 Rh Rh5 1 0.5000 0.5000 0.0000 1 ]
agm003826969
Ca2NiTc
data_[Ca6Tc3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2422] _cell_length_b [3.2422] _cell_length_c [27.0593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2TcNi] _chemical_formula_sum '[Ca6 Tc3 Ni3]' _cell_volume [246.3344] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.2539 1 Tc Tc1 3 -0.0000 -0.0000 0.5000 1 Ni Ni2 3 0.0000 0.0000 0.0000 1 ]
agm005139190
AuCu2La2Pd5
data_[La4Cu4Pd10Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.5341] _cell_length_b [9.5341] _cell_length_c [4.0352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Cu2Pd5Au] _chemical_formula_sum '[La4 Cu4 Pd10 Au2]' _cell_volume [366.8004] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1814 0.3186 0.0000 1 Cu Cu1 4 0.1164 0.6164 0.0000 1 Pd Pd2 8 0.0651 0.7918 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Au Au4 2 0.0000 0.0000 0.0000 1 ]
agm001623852
BHfOs2Ru
data_[Hf1B1Os2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1370] _cell_length_b [4.1370] _cell_length_c [4.1279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfBOs2Ru] _chemical_formula_sum '[Hf1 B1 Os2 Ru1]' _cell_volume [70.6487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 B B1 1 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
agm003441208
Sc4SmTb2
data_[Tb4Sm2Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.0701] _cell_length_b [8.0701] _cell_length_c [6.2835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2SmSc4] _chemical_formula_sum '[Tb4 Sm2 Sc8]' _cell_volume [409.2184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.2500 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Sc Sc2 8 0.1927 0.8073 0.5000 1 ]
agm001920131
ErIrMnTm
data_[Er4Tm4Mn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8652] _cell_length_b [6.8652] _cell_length_c [6.8652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErTmMnIr] _chemical_formula_sum '[Er4 Tm4 Mn4 Ir4]' _cell_volume [323.5680] _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 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
agm003598856
AsKPb
data_[K4As4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0977] _cell_length_b [4.7891] _cell_length_c [10.0820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KAsPb] _chemical_formula_sum '[K4 As4 Pb4]' _cell_volume [390.9859] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0155 0.7500 0.6792 1 As As1 4 0.2077 0.2500 0.8942 1 Pb Pb2 4 0.1519 0.7500 0.0658 1 ]
agm002747013
AsSnV2
data_[V8Sn4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3777] _cell_length_b [6.3777] _cell_length_c [6.3777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2SnAs] _chemical_formula_sum '[V8 Sn4 As4]' _cell_volume [259.4124] _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 Sn Sn1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 ]
agm003917592
CdMn
data_[Mn4Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.0661] _cell_length_b [4.0661] _cell_length_c [8.6680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [MnCd] _chemical_formula_sum '[Mn4 Cd4]' _cell_volume [143.3099] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 ]
oqmd-3684306
CuNOPd
data_[Cu2Pd2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.1514] _cell_length_b [5.7434] _cell_length_c [5.1956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CuPdNO] _chemical_formula_sum '[Cu2 Pd2 N2 O2]' _cell_volume [94.0395] _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 [ Cu Cu0 2 0.5000 0.3416 0.0061 1 Pd Pd1 2 0.0000 0.1000 0.5015 1 N N2 2 0.0000 0.2163 0.8606 1 O O3 2 0.5000 0.3421 0.3858 1 ]
mp-2217993
MgMn2Ni2O6
data_[Mg3Mn6Ni6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.1656] _cell_length_b [5.1656] _cell_length_c [14.8677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MgMn2(NiO3)2] _chemical_formula_sum '[Mg3 Mn6 Ni6 O18]' _cell_volume [343.5753] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 -0.0000 0.0000 0.5000 1 Mn Mn1 6 0.0000 0.0000 0.1467 1 Ni Ni2 6 0.0000 0.0000 0.3293 1 O O3 18 0.0090 0.6482 0.9115 1 ]
agm005606853
Dy8Sc2Th3
data_[Dy8Th3Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1002] _cell_length_b [6.1054] _cell_length_c [11.0358] _cell_angle_alpha [90.2488] _cell_angle_beta [100.2960] _cell_angle_gamma [99.7245] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Dy8Th3Sc2] _chemical_formula_sum '[Dy8 Th3 Sc2]' _cell_volume [398.3330] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0750 0.8484 0.3111 1 Dy Dy1 2 0.1583 0.6924 0.6122 1 Dy Dy2 2 0.3068 0.3907 0.2345 1 Dy Dy3 2 0.4615 0.0783 0.8450 1 Th Th4 2 0.2308 0.5384 0.9245 1 Th Th5 1 0.0000 0.0000 0.0000 1 Sc Sc6 2 0.3866 0.2312 0.5362 1 ]
agm003305801
Er3Ho2Tl2
data_[Ho6Er9Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3626] _cell_length_b [5.3626] _cell_length_c [23.9547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2Er3Tl2] _chemical_formula_sum '[Ho6 Er9 Tl6]' _cell_volume [596.5962] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.0000 0.0743 1 Er Er1 6 0.0000 0.0000 0.3465 1 Er Er2 3 -0.0000 -0.0000 0.5000 1 Tl Tl3 6 0.0000 0.0000 0.2165 1 ]
agm004735410
Li4N8NbPa3
data_[Li12Pa9Nb3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8887] _cell_length_b [6.8887] _cell_length_c [15.2426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4Pa3NbN8] _chemical_formula_sum '[Li12 Pa9 Nb3 N24]' _cell_volume [626.4124] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.5000 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Pa Pa2 9 0.0000 0.5000 0.0000 1 Nb Nb3 3 -0.0000 -0.0000 0.0000 1 N N4 18 0.0144 0.5072 0.7371 1 N N5 6 0.0000 0.0000 0.2630 1 ]
agm005404193
Re3Tc3Y
data_[Y2Re6Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.8273] _cell_length_b [6.8273] _cell_length_c [6.8273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Y(ReTc)3] _chemical_formula_sum '[Y2 Re6 Tc6]' _cell_volume [318.2289] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Tc Tc1 6 0.0000 0.2500 0.5000 1 Re Re2 6 0.0000 0.5000 0.2500 1 ]
agm006008271
CoEr8Pd2
data_[Er16Co2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.1296] _cell_length_b [12.9928] _cell_length_c [5.9619] _cell_angle_alpha [90.0000] _cell_angle_beta [113.4859] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Er8CoPd2] _chemical_formula_sum '[Er16 Co2 Pd4]' _cell_volume [577.5656] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0016 0.1946 0.0149 1 Er Er1 4 0.2139 0.1258 0.6407 1 Er Er2 4 0.2796 0.3747 0.4125 1 Er Er3 2 0.1475 0.5000 0.8261 1 Er Er4 2 0.3490 0.0000 0.1963 1 Co Co5 2 0.4994 0.5000 0.8247 1 Pd Pd6 4 0.4900 0.1925 0.5085 1 ]
agm002923733
Fe2H2Zr
data_[Zr2Fe4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3331] _cell_length_b [3.3331] _cell_length_c [8.8360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr(FeH)2] _chemical_formula_sum '[Zr2 Fe4 H4]' _cell_volume [98.1623] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.3326 1 H H2 4 0.0000 0.5000 0.2500 1 ]
agm002366772
NpO8P2Yb
data_[Yb2Np2P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Np 1.3600 1.7500 1.0000 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.5855] _cell_length_b [5.1131] _cell_length_c [7.8802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3513] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [YbNp(PO4)2] _chemical_formula_sum '[Yb2 Np2 P4 O16]' _cell_volume [305.6318] _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 [ Yb Yb0 2 0.0000 0.0653 0.0000 1 Np Np1 2 0.0000 0.0463 0.5000 1 P P2 4 0.1153 0.4960 0.7518 1 O O3 4 0.0444 0.3024 0.2621 1 O O4 4 0.0568 0.7867 0.7371 1 O O5 4 0.2101 0.4354 0.9170 1 O O6 4 0.2200 0.4235 0.5854 1 ]
agm003917041
KOs2P
data_[K1P1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.8627] _cell_length_b [2.8627] _cell_length_c [8.6219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KPOs2] _chemical_formula_sum '[K1 P1 Os2]' _cell_volume [70.6586] _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 0.5000 0.5000 0.7380 1 P P1 1 0.0000 0.0000 0.4339 1 Os Os2 1 0.0000 0.0000 0.0601 1 Os Os3 1 0.5000 0.5000 0.2680 1 ]