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agm004569536
La2MgPm2Sm4
data_[La2Pm2Sm4Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5435] _cell_length_b [6.6021] _cell_length_c [7.6664] _cell_angle_alpha [74.4526] _cell_angle_beta [75.1970] _cell_angle_gamma [85.2284] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La2Pm2Sm4Mg] _chemical_formula_sum '[La2 Pm2 Sm4 Mg1]' _cell_volume [308.4489] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.1882 0.6264 0.7782 1 Pm Pm1 2 0.3705 0.2025 0.1104 1 Sm Sm2 2 0.2124 0.6659 0.3050 1 Sm Sm3 2 0.3217 0.1691 0.5943 1 Mg Mg4 1 0.0000 0.0000 0.0000 1 ]
agm004798806
Ag2GaHgTm4
data_[Tm12Ga3Ag6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0867] _cell_length_b [5.0867] _cell_length_c [24.9228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm4GaAg2Hg] _chemical_formula_sum '[Tm12 Ga3 Ag6 Hg3]' _cell_volume [558.4755] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 6 0.0000 0.0000 0.1269 1 Tm Tm1 6 0.0000 0.0000 0.3769 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 Ag Ag3 6 0.0000 0.0000 0.2506 1 Hg Hg4 3 0.0000 0.0000 0.0000 1 ]
oqmd-5894697
AlMn3Te6
data_[Mn3Al1Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.9687] _cell_length_b [4.0320] _cell_length_c [9.9059] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7215] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Mn3AlTe6] _chemical_formula_sum '[Mn3 Al1 Te6]' _cell_volume [273.4766] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0700 0.0000 0.8360 1 Mn Mn1 1 0.4741 0.5000 0.5173 1 Mn Mn2 1 0.5686 0.5000 0.8202 1 Al Al3 1 0.5507 0.0000 0.2487 1 Te Te4 1 0.1906 0.5000 0.6814 1 Te Te5 1 0.2535 0.0000 0.3738 1 Te Te6 1 0.4525 0.0000 0.9765 1 Te Te7 1 0.6967 0.0000 0.6692 1 Te Te8 1 0.7713 0.5000 0.3540 1 Te Te9 1 0.9333 0.5000 0.9750 1 ]
oqmd-5423644
Cr2HfV
data_[Hf4V4Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0834] _cell_length_b [6.0834] _cell_length_c [6.0834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfVCr2] _chemical_formula_sum '[Hf4 V4 Cr8]' _cell_volume [225.1363] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 V V1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Cr Cr3 4 0.2500 0.2500 0.7500 1 ]
agm004938844
Rb2Se6ThU
data_[Rb8Th4U4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Th 1.3000 1.8000 1.0800 U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.1274] _cell_length_b [11.1274] _cell_length_c [11.1274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2ThUSe6] _chemical_formula_sum '[Rb8 Th4 U4 Se24]' _cell_volume [1377.7816] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.5000 1 U U2 4 0.0000 0.0000 0.0000 1 Se Se3 24 0.0000 0.0000 0.2419 1 ]
agm004544637
Ac2Nd2PtRh2
data_[Ac4Nd4Pt2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.3237] _cell_length_b [4.0892] _cell_length_c [8.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1072] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Nd2PtRh2] _chemical_formula_sum '[Ac4 Nd4 Pt2 Rh4]' _cell_volume [425.5613] _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 4 0.0320 0.5000 0.7561 1 Nd Nd1 4 0.2210 0.0000 0.3011 1 Rh Rh2 4 0.1167 0.0000 0.5383 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
agm003009256
Ag2LaRb2
data_[Rb4La2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.0537] _cell_length_b [8.0537] _cell_length_c [5.9142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb2LaAg2] _chemical_formula_sum '[Rb4 La2 Ag4]' _cell_volume [383.6046] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1674 0.6674 0.5000 1 La La1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1242 0.3758 0.0000 1 ]
agm003876517
Al2ClSi
data_[Al4Si2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9063] _cell_length_b [4.6843] _cell_length_c [11.1037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Al2SiCl] _chemical_formula_sum '[Al4 Si2 Cl2]' _cell_volume [151.1638] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.2935 1 Si Si1 2 0.0000 0.5000 0.0000 1 Cl Cl2 2 0.0000 0.5000 0.5000 1 ]
agm004694387
Cr3Li3S8W
data_[Li9Cr9W3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.8851] _cell_length_b [6.8851] _cell_length_c [18.3497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Cr3WS8] _chemical_formula_sum '[Li9 Cr9 W3 S24]' _cell_volume [753.3107] _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 0.0000 1 Cr Cr1 9 0.0000 0.5000 0.5000 1 W W2 3 0.0000 0.0000 0.5000 1 S S3 18 0.0060 0.5030 0.7574 1 S S4 6 0.0000 0.0000 0.2403 1 ]
agm001483374
AlCuScW2
data_[Sc1Al1Cu1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6237] _cell_length_b [4.6237] _cell_length_c [4.9116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScAlCuW2] _chemical_formula_sum '[Sc1 Al1 Cu1 W2]' _cell_volume [105.0061] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
oqmd-8994964
GaNaSnTe3
data_[Na4Ga4Sn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3891] _cell_length_b [14.6755] _cell_length_c [12.0590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaGaSnTe3] _chemical_formula_sum '[Na4 Ga4 Sn4 Te12]' _cell_volume [776.7527] _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 0.2537 0.7500 1 Ga Ga1 4 0.0000 0.0440 0.2500 1 Sn Sn2 4 0.0000 0.5000 0.0000 1 Te Te3 8 0.0000 0.1459 0.0714 1 Te Te4 4 0.0000 0.4283 0.2500 1 ]
oqmd-7403951
KNiS3Zr
data_[K4Zr4Ni4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6669] _cell_length_b [14.4297] _cell_length_c [9.7261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KZrNiS3] _chemical_formula_sum '[K4 Zr4 Ni4 S12]' _cell_volume [514.6305] _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 0.2447 0.7500 1 Zr Zr1 4 0.0000 0.5000 0.0000 1 Ni Ni2 4 0.0000 0.0278 0.2500 1 S S3 8 0.0000 0.1203 0.0613 1 S S4 4 0.0000 0.4355 0.2500 1 ]
agm004625706
Er2Na3O6Pr
data_[Na6Pr2Er4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0072] _cell_length_b [10.4166] _cell_length_c [5.9429] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5569] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3PrEr2O6] _chemical_formula_sum '[Na6 Pr2 Er4 O12]' _cell_volume [350.4184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1732 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Er Er3 4 0.0000 0.3335 0.0000 1 O O4 8 0.2444 0.1744 0.2111 1 O O5 4 0.2212 0.5000 0.2130 1 ]
agm004406863
Al2AuW
data_[Al4W2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7367] _cell_length_b [3.7367] _cell_length_c [9.0295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Al2WAu] _chemical_formula_sum '[Al4 W2 Au2]' _cell_volume [126.0771] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.0000 0.5000 0.7500 1 W W2 2 0.0000 0.5000 0.2500 1 Au Au3 2 0.0000 0.0000 0.5000 1 ]
agm003393750
Dy2Er2Mg
data_[Dy8Er8Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.0786] _cell_length_b [5.0786] _cell_length_c [24.9509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Dy2Er2Mg] _chemical_formula_sum '[Dy8 Er8 Mg4]' _cell_volume [643.5495] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.0000 0.3294 1 Er Er1 8 0.0000 0.0000 0.1748 1 Mg Mg2 4 0.0000 0.0000 0.5000 1 ]
agm004049367
BaBrPb
data_[Ba1Pb1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5997] _cell_length_b [5.5997] _cell_length_c [4.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BaPbBr] _chemical_formula_sum '[Ba1 Pb1 Br1]' _cell_volume [110.8016] _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 0.5000 1 Pb Pb1 1 0.6667 0.3333 0.0000 1 Br Br2 1 0.3333 0.6667 0.0000 1 ]
agm001562257
CGeIn2Si
data_[In2Si1Ge1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6313] _cell_length_b [5.6313] _cell_length_c [3.4229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [In2SiGeC] _chemical_formula_sum '[In2 Si1 Ge1 C1]' _cell_volume [108.5426] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.0000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm005822653
PmRbS4
data_[Rb2Pm2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pm 1.1300 1.8500 1.1100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.0678] _cell_length_b [6.0678] _cell_length_c [8.3870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [RbPmS4] _chemical_formula_sum '[Rb2 Pm2 S8]' _cell_volume [308.7969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.5000 1 Pm Pm1 2 0.0000 0.0000 0.0000 1 S S2 8 0.1231 0.3769 0.7999 1 ]
agm005640052
Mo3Tc2V4
data_[V16Tc8Mo12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4705] _cell_length_b [9.7749] _cell_length_c [4.7581] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [V4Tc2Mo3] _chemical_formula_sum '[V16 Tc8 Mo12]' _cell_volume [533.1782] _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 0.0702 0.2377 0.5109 1 V V1 8 0.1652 0.3278 0.0317 1 Tc Tc2 8 0.2310 0.4062 0.5315 1 Mo Mo3 8 0.0953 0.0752 0.9925 1 Mo Mo4 4 0.0000 0.4995 0.7500 1 ]
agm003707130
AuCe3Ge
data_[Ce12Ge4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7510] _cell_length_b [16.3933] _cell_length_c [4.3683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ce3GeAu] _chemical_formula_sum '[Ce12 Ge4 Au4]' _cell_volume [555.0512] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1873 0.0000 1 Ce Ce1 4 0.1680 0.5000 0.5000 1 Ce Ce2 4 0.2500 0.2500 0.5000 1 Ge Ge3 4 0.0000 0.3687 0.0000 1 Au Au4 4 0.0000 0.0827 0.5000 1 ]
agm002997929
Mo2Sb2Sn
data_[Sn2Sb4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6470] _cell_length_b [7.6470] _cell_length_c [3.4741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sn(SbMo)2] _chemical_formula_sum '[Sn2 Sb4 Mo4]' _cell_volume [203.1539] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.1467 0.6467 0.5000 1 Mo Mo2 4 0.1477 0.3523 0.0000 1 ]
oqmd-3056659
AsErFe
data_[Er4Fe4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2598] _cell_length_b [6.2598] _cell_length_c [6.2598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErFeAs] _chemical_formula_sum '[Er4 Fe4 As4]' _cell_volume [245.2892] _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 0.2500 0.2500 0.7500 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 ]
oqmd-3304506
AsNiPtTi
data_[Ti4Ni4As4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1716] _cell_length_b [6.1716] _cell_length_c [6.1716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiNiAsPt] _chemical_formula_sum '[Ti4 Ni4 As4 Pt4]' _cell_volume [235.0635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 As As2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm002986307
KRb2Tc2
data_[K2Rb4Tc4] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.7604] _cell_length_b [10.7604] _cell_length_c [3.1141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K(RbTc)2] _chemical_formula_sum '[K2 Rb4 Tc4]' _cell_volume [360.5736] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2047 0.7047 0.5000 1 K K1 2 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.0692 0.4308 0.0000 1 ]
agm002920002
F2La2S
data_[La4S2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8091] _cell_length_b [4.8091] _cell_length_c [8.5700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2SF2] _chemical_formula_sum '[La4 S2 F4]' _cell_volume [198.2065] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2500 1 S S1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.3505 1 ]
agm005589307
Er2Nd4Sm3
data_[Nd4Sm3Er2] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2722] _cell_length_b [6.2736] _cell_length_c [9.5889] _cell_angle_alpha [90.0463] _cell_angle_beta [108.9549] _cell_angle_gamma [119.9553] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Nd4Sm3Er2] _chemical_formula_sum '[Nd4 Sm3 Er2]' _cell_volume [303.0048] _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 0.1110 0.8885 0.6656 1 Nd Nd1 2 0.3312 0.6653 0.9999 1 Sm Sm2 2 0.4446 0.5561 0.6649 1 Sm Sm3 1 0.0000 0.0000 0.0000 1 Er Er4 2 0.2244 0.7793 0.3352 1 ]
oqmd-9224424
Co3Lu4N3W2
data_[Lu16Co12W8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8801] _cell_length_b [6.0444] _cell_length_c [13.3351] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2399] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Lu4Co3W2N3] _chemical_formula_sum '[Lu16 Co12 W8 N12]' _cell_volume [747.1815] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.0877 0.3632 0.1026 1 Lu Lu1 8 0.2437 0.0787 0.5907 1 Co Co2 8 0.1915 0.0912 0.2591 1 Co Co3 4 0.0000 0.4012 0.7500 1 W W4 8 0.0426 0.0838 0.8620 1 N N5 8 0.2391 0.0544 0.4200 1 N N6 4 0.0000 0.0000 0.0000 1 ]
agm003441326
Cl4CrTl2
data_[Tl4Cr2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3712] _cell_length_b [7.3712] _cell_length_c [8.3708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl2CrCl4] _chemical_formula_sum '[Tl4 Cr2 Cl8]' _cell_volume [454.8247] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.5000 0.2500 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2256 0.2256 0.0000 1 ]
agm002599876
AuPSi3
data_[Si3P1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4848] _cell_length_b [4.4848] _cell_length_c [4.4848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Si3PAu] _chemical_formula_sum '[Si3 P1 Au1]' _cell_volume [90.2019] _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 [ Si Si0 3 0.0000 0.0000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 ]
agm006102909
Pt3SiSr4
data_[Sr4Si1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4036] _cell_length_b [4.5123] _cell_length_c [11.2672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sr4SiPt3] _chemical_formula_sum '[Sr4 Si1 Pt3]' _cell_volume [223.8835] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.8534 1 Sr Sr1 1 0.0000 0.5000 0.3619 1 Sr Sr2 1 0.5000 0.0000 0.1494 1 Sr Sr3 1 0.5000 0.5000 0.6349 1 Si Si4 1 0.5000 0.5000 0.9577 1 Pt Pt5 1 0.0000 0.0000 0.5746 1 Pt Pt6 1 0.0000 0.5000 0.0426 1 Pt Pt7 1 0.5000 0.0000 0.4255 1 ]
agm004729056
Ac8Cl4Os3S
data_[Ac24Os9S3Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7397] _cell_length_b [8.7397] _cell_length_c [23.5874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac8Os3SCl4] _chemical_formula_sum '[Ac24 Os9 S3 Cl12]' _cell_volume [1560.2936] _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 [ Ac Ac0 18 0.0148 0.5074 0.2659 1 Ac Ac1 6 0.0000 0.0000 0.2638 1 Os Os2 9 0.0000 0.5000 0.0000 1 S S3 3 -0.0000 -0.0000 0.0000 1 Cl Cl4 9 0.0000 0.5000 0.5000 1 Cl Cl5 3 -0.0000 -0.0000 0.5000 1 ]
agm005740743
ISeTl3
data_[Tl18Se6I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.7434] _cell_length_b [7.7434] _cell_length_c [22.3342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl3SeI] _chemical_formula_sum '[Tl18 Se6 I6]' _cell_volume [1159.7495] _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 [ Tl Tl0 18 0.0145 0.4584 0.5927 1 Se Se1 6 0.0000 0.0000 0.1783 1 I I2 6 0.0000 0.0000 0.3931 1 ]
agm2000028096
FeI2
data_[Fe2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.3584] _cell_length_b [3.8057] _cell_length_c [20.1194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [FeI2] _chemical_formula_sum '[Fe2 I4]' _cell_volume [639.9815] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.2500 0.5000 0.1270 1 I I1 4 0.0227 0.0000 0.1272 1 ]
agm005798676
AgCsK6
data_[Cs2K12Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6546] _cell_length_b [12.4567] _cell_length_c [18.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CsK6Ag] _chemical_formula_sum '[Cs2 K12 Ag2]' _cell_volume [1079.0770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.8265 1 K K1 4 0.0000 0.2068 0.6474 1 K K2 4 0.5000 0.1721 0.4524 1 K K3 2 0.0000 0.0000 0.2760 1 K K4 2 0.5000 0.0000 0.0596 1 Ag Ag5 2 0.5000 0.0000 0.6386 1 ]
oqmd-3301694
BCdLuNi
data_[Lu4Cd4Ni4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2786] _cell_length_b [6.2786] _cell_length_c [6.2786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuCdNiB] _chemical_formula_sum '[Lu4 Cd4 Ni4 B4]' _cell_volume [247.5135] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.2500 0.2500 0.7500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.0000 1 ]
agm003798964
Ag2NiRe
data_[Re3Ni3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7878] _cell_length_b [2.7878] _cell_length_c [27.5386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ReNiAg2] _chemical_formula_sum '[Re3 Ni3 Ag6]' _cell_volume [185.3547] _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 [ Re Re0 3 0.0000 0.0000 0.2416 1 Ni Ni1 3 0.0000 0.0000 0.5043 1 Ag Ag2 3 0.0000 0.0000 0.7560 1 Ag Ag3 3 0.0000 0.0000 0.9981 1 ]
agm003463735
HgHo2Pm4
data_[Pm8Ho4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.5710] _cell_length_b [3.5716] _cell_length_c [8.5677] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5654] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm4Ho2Hg] _chemical_formula_sum '[Pm8 Ho4 Hg2]' _cell_volume [449.5160] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0836 0.0000 0.7034 1 Pm Pm1 4 0.1296 0.5000 0.3868 1 Ho Ho2 4 0.2156 0.0000 0.1379 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
agm002314979
PdSe2Tb6
data_[Tb6Pd1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.2363] _cell_length_b [8.2363] _cell_length_c [3.8649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tb6PdSe2] _chemical_formula_sum '[Tb6 Pd1 Se2]' _cell_volume [227.0515] _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 [ Tb Tb0 3 0.0000 0.2537 0.5000 1 Tb Tb1 3 0.0000 0.5889 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Se Se3 2 0.3333 0.6667 0.5000 1 ]
agm001833808
CuInNa
data_[Na2In2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3606] _cell_length_b [3.3606] _cell_length_c [11.4845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NaInCu] _chemical_formula_sum '[Na2 In2 Cu2]' _cell_volume [129.7017] _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 0.9893 1 In In1 2 0.0000 0.0000 0.6968 1 Cu Cu2 2 0.0000 0.0000 0.3139 1 ]
agm003134812
PtRbRe
data_[Rb4Re4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.1181] _cell_length_b [4.0266] _cell_length_c [4.4767] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8201] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbRePt] _chemical_formula_sum '[Rb4 Re4 Pt4]' _cell_volume [379.3247] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0927 0.5000 0.2870 1 Re Re1 4 0.2419 0.0000 0.3373 1 Pt Pt2 4 0.1852 0.0000 0.8293 1 ]
agm001132307
Sm2TeZn
data_[Sm2Zn1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9001] _cell_length_b [3.9001] _cell_length_c [6.9389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2ZnTe] _chemical_formula_sum '[Sm2 Zn1 Te1]' _cell_volume [105.5464] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.2434 1 Zn Zn1 1 0.5000 0.5000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
agm004175424
BaCl2Co
data_[Ba1Co1Cl2] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8655] _cell_length_b [3.8655] _cell_length_c [6.7178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaCoCl2] _chemical_formula_sum '[Ba1 Co1 Cl2]' _cell_volume [100.3789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.7707 1 Co Co1 1 0.0000 0.0000 0.3818 1 Cl Cl2 1 0.0000 0.0000 0.0115 1 Cl Cl3 1 0.5000 0.5000 0.3361 1 ]
agm004360399
AuTlW2
data_[Tl2W4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.4873] _cell_length_b [4.5117] _cell_length_c [9.2099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlW2Au] _chemical_formula_sum '[Tl2 W4 Au2]' _cell_volume [144.9031] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 W W1 4 0.0000 0.0000 0.2598 1 Au Au2 2 0.0000 0.5000 0.5000 1 ]
agm005771033
Ni5ScSn
data_[Sc4Ni20Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8999] _cell_length_b [4.7684] _cell_length_c [10.1942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScNi5Sn] _chemical_formula_sum '[Sc4 Ni20 Sn4]' _cell_volume [384.0118] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2434 0.7500 0.5622 1 Ni Ni1 8 0.0650 0.0019 0.3095 1 Ni Ni2 4 0.0446 0.7500 0.0965 1 Ni Ni3 4 0.0858 0.2500 0.5169 1 Ni Ni4 4 0.1912 0.2500 0.7401 1 Sn Sn5 4 0.1388 0.7500 0.8614 1 ]
oqmd-5039839
B2CdGa
data_[Cd4Ga4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1395] _cell_length_b [6.1395] _cell_length_c [6.1395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdGaB2] _chemical_formula_sum '[Cd4 Ga4 B8]' _cell_volume [231.4223] _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 0.7500 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0000 1 B B3 4 0.2500 0.2500 0.2500 1 ]
agm005701893
BiOY
data_[Y2Bi2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8122] _cell_length_b [3.8122] _cell_length_c [10.8321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [YBiO] _chemical_formula_sum '[Y2 Bi2 O2]' _cell_volume [136.3338] _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 0.8655 1 Bi Bi1 2 0.3333 0.6667 0.3888 1 O O2 2 0.3333 0.6667 0.0817 1 ]
agm004493271
AuNp3O12Tl2
data_[Np9Tl6Au3O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0415] _cell_length_b [8.0415] _cell_length_c [17.4211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Np3Tl2AuO12] _chemical_formula_sum '[Np9 Tl6 Au3 O36]' _cell_volume [975.6147] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 9 0.0000 0.5000 0.5000 1 Tl Tl1 6 0.0000 0.0000 0.3744 1 Au Au2 3 0.0000 0.0000 0.0000 1 O O3 18 0.0131 0.5066 0.6080 1 O O4 18 0.0784 0.5392 0.8391 1 ]
agm001769864
ClORhS2
data_[Rh1S2Cl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5529] _cell_length_b [4.5529] _cell_length_c [4.7850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RhS2ClO] _chemical_formula_sum '[Rh1 S2 Cl1 O1]' _cell_volume [99.1878] _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 [ Rh Rh0 1 0.0000 0.0000 0.0000 1 S S1 2 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
oqmd-5558866
F6NiRb3
data_[Rb6Ni2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [5.9872] _cell_length_b [5.9872] _cell_length_c [9.2185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Rb3NiF6] _chemical_formula_sum '[Rb6 Ni2 F12]' _cell_volume [330.4525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 F F3 8 0.1341 0.7259 0.0000 1 F F4 4 0.0000 0.0000 0.2195 1 ]
agm003448509
Au2Pd4Tm
data_[Tm2Pd8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.1731] _cell_length_b [8.3801] _cell_length_c [3.7902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tm(Pd2Au)2] _chemical_formula_sum '[Tm2 Pd8 Au4]' _cell_volume [259.5929] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0000 0.5000 0.5000 1 Pd Pd1 4 0.0000 0.2501 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.5000 1 Au Au3 4 0.2220 0.0000 0.0000 1 ]
agm001831386
AcAuY
data_[Ac2Y2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7578] _cell_length_b [3.7578] _cell_length_c [13.2170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcYAu] _chemical_formula_sum '[Ac2 Y2 Au2]' _cell_volume [186.6411] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.2667 1 Y Y1 2 0.0000 0.0000 0.9872 1 Au Au2 2 0.0000 0.0000 0.5961 1 ]
oqmd-3656796
NOOsRe
data_[Re2Os2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8264] _cell_length_b [3.8264] _cell_length_c [5.9775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ReOsNO] _chemical_formula_sum '[Re2 Os2 N2 O2]' _cell_volume [87.5191] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.0000 0.5000 1 Os Os1 2 0.0000 0.5000 0.1556 1 N N2 2 0.0000 0.5000 0.6441 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm003302949
Pb2Pd15Pm2
data_[Pm6Pd45Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3421] _cell_length_b [9.3421] _cell_length_c [13.8924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Pd15Pb2] _chemical_formula_sum '[Pm6 Pd45 Pb6]' _cell_volume [1050.0227] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.3579 1 Pd Pd1 18 0.0000 0.3194 0.0000 1 Pd Pd2 18 0.0087 0.5044 0.1584 1 Pd Pd3 9 0.0000 0.5000 0.5000 1 Pb Pb4 6 0.0000 0.0000 0.1080 1 ]
oqmd-10013151
ErGd2N6V2
data_[Gd4Er2V4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7862] _cell_length_b [3.7862] _cell_length_c [18.7308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Gd2Er(VN3)2] _chemical_formula_sum '[Gd4 Er2 V4 N12]' _cell_volume [268.5139] _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 [ Gd Gd0 4 0.0000 0.0000 0.1769 1 Er Er1 2 0.0000 0.0000 0.0000 1 V V2 4 0.0000 0.0000 0.3993 1 N N3 8 0.0000 0.5000 0.0824 1 N N4 4 0.0000 0.0000 0.3026 1 ]
agm004943967
Ac2DyHg6Sc
data_[Ac8Dy4Sc4Hg24] 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 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9704] _cell_length_b [10.9704] _cell_length_c [10.9704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ac2DyScHg6] _chemical_formula_sum '[Ac8 Dy4 Sc4 Hg24]' _cell_volume [1320.2966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Hg Hg3 24 0.0000 0.0000 0.2442 1 ]
agm005534212
Cd4Sc3
data_[Sc9Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9664] _cell_length_b [4.9664] _cell_length_c [23.6445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc3Cd4] _chemical_formula_sum '[Sc9 Cd12]' _cell_volume [505.0546] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 6 0.0000 0.0000 0.2552 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 Cd Cd2 6 0.0000 0.0000 0.1281 1 Cd Cd3 6 0.0000 0.0000 0.3863 1 ]
agm006116875
Ga5Nd4Sc
data_[Nd4Sc1Ga5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5975] _cell_length_b [3.5975] _cell_length_c [18.4881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd4ScGa5] _chemical_formula_sum '[Nd4 Sc1 Ga5]' _cell_volume [239.2736] _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 0.0000 0.0000 0.1874 1 Nd Nd1 2 0.0000 0.0000 0.3956 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.5000 0.5000 0.0800 1 Ga Ga4 2 0.5000 0.5000 0.2910 1 Ga Ga5 1 0.5000 0.5000 0.5000 1 ]
agm005583661
Cd2Te9Tl14
data_[Tl14Cd2Te9] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.6583] _cell_length_b [9.6583] _cell_length_c [12.3349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Tl14Cd2Te9] _chemical_formula_sum '[Tl14 Cd2 Te9]' _cell_volume [996.4764] _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 6 0.0105 0.6699 0.8994 1 Tl Tl1 6 0.1007 0.4262 0.6213 1 Tl Tl2 2 0.0000 0.0000 0.2744 1 Cd Cd3 2 0.3333 0.6667 0.2735 1 Te Te4 6 0.1035 0.3617 0.3641 1 Te Te5 2 0.3333 0.6667 0.0392 1 Te Te6 1 0.0000 0.0000 0.0000 1 ]
agm005799871
DyI5Pu
data_[Dy2Pu2I10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.3156] _cell_length_b [4.2784] _cell_length_c [14.9404] _cell_angle_alpha [90.0000] _cell_angle_beta [95.0878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [DyPuI5] _chemical_formula_sum '[Dy2 Pu2 I10]' _cell_volume [593.1213] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.4135 0.7500 0.3441 1 Pu Pu1 2 0.0935 0.2500 0.1400 1 I I2 2 0.0775 0.7500 0.3055 1 I I3 2 0.1495 0.2500 0.9288 1 I I4 2 0.3224 0.2500 0.4798 1 I I5 2 0.3536 0.7500 0.1345 1 I I6 2 0.3718 0.7500 0.7040 1 ]
agm002936465
HgNb2Tl2
data_[Nb4Tl4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1653] _cell_length_b [4.1653] _cell_length_c [13.5756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb2Tl2Hg] _chemical_formula_sum '[Nb4 Tl4 Hg2]' _cell_volume [235.5382] _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 0.0000 0.4131 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 ]
agm004158650
AlMnSc2
data_[Sc6Mn3Al3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0804] _cell_length_b [3.0804] _cell_length_c [28.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sc2MnAl] _chemical_formula_sum '[Sc6 Mn3 Al3]' _cell_volume [232.5774] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.0094 1 Sc Sc1 3 0.0000 0.0000 0.2441 1 Mn Mn2 3 0.0000 0.0000 0.7543 1 Al Al3 3 0.0000 0.0000 0.4922 1 ]
agm005555426
Ag2H2I3
data_[Ag2H2I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7832] _cell_length_b [5.2809] _cell_length_c [6.8786] _cell_angle_alpha [90.0000] _cell_angle_beta [116.1187] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ag2H2I3] _chemical_formula_sum '[Ag2 H2 I3]' _cell_volume [221.2378] _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 [ Ag Ag0 2 0.2264 0.0000 0.1189 1 H H1 2 0.2286 0.0000 0.8480 1 I I2 2 0.3159 0.0000 0.6310 1 I I3 1 0.0000 0.5000 0.0000 1 ]
agm004639105
Cs3HoPu2Se6
data_[Cs6Ho2Pu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ho 1.2300 1.7500 1.0410 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4705] _cell_length_b [12.9401] _cell_length_c [8.7158] _cell_angle_alpha [90.0000] _cell_angle_beta [106.5975] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Ho(PuSe3)2] _chemical_formula_sum '[Cs6 Ho2 Pu4 Se12]' _cell_volume [807.4531] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1669 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Pu Pu3 4 0.0000 0.3333 0.0000 1 Se Se4 8 0.2264 0.1649 0.1846 1 Se Se5 4 0.2318 0.5000 0.1848 1 ]
agm002322825
Co2V3Zn
data_[V3Zn1Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.5951] _cell_length_b [2.5951] _cell_length_c [11.0400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [V3ZnCo2] _chemical_formula_sum '[V3 Zn1 Co2]' _cell_volume [74.3469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.3126 1 V V1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Co Co3 2 0.5000 0.5000 0.1578 1 ]
agm001997474
HPt2Zr
data_[Zr3H3Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9267] _cell_length_b [2.9267] _cell_length_c [23.4423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrHPt2] _chemical_formula_sum '[Zr3 H3 Pt6]' _cell_volume [173.9000] _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 [ Zr Zr0 3 0.0000 0.0000 0.0000 1 H H1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 6 0.0000 0.0000 0.1118 1 ]
oqmd-3158303
PbPrSi
data_[Pr4Si4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2303] _cell_length_b [7.2303] _cell_length_c [7.2303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrSiPb] _chemical_formula_sum '[Pr4 Si4 Pb4]' _cell_volume [377.9760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.2500 0.2500 0.7500 1 ]
agm005794131
MgPm2Rh
data_[Pm8Mg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0302] _cell_length_b [14.5734] _cell_length_c [7.4961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm2MgRh] _chemical_formula_sum '[Pm8 Mg4 Rh4]' _cell_volume [440.2689] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0000 0.3574 0.5041 1 Mg Mg1 4 0.0000 0.0088 0.2500 1 Rh Rh2 4 0.0000 0.2012 0.2500 1 ]
agm002836150
CHZr2
data_[Zr8H4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6930] _cell_length_b [5.6930] _cell_length_c [6.6407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2HC] _chemical_formula_sum '[Zr8 H4 C4]' _cell_volume [215.2280] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2301 0.2500 0.6250 1 H H1 4 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.0000 0.0000 1 ]
agm002291494
N6Pr3Sc2
data_[Pr12Sc8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.5439] _cell_length_b [5.8337] _cell_length_c [21.2692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pr3Sc2N6] _chemical_formula_sum '[Pr12 Sc8 N24]' _cell_volume [687.8800] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.0000 0.1884 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Sc Sc2 8 0.0000 0.0000 0.3968 1 N N3 16 0.2500 0.2500 0.0776 1 N N4 8 0.0000 0.0000 0.2981 1 ]
agm004131551
LiWZr2
data_[Li2Zr4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3090] _cell_length_b [9.1800] _cell_length_c [2.7211] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7907] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiZr2W] _chemical_formula_sum '[Li2 Zr4 W2]' _cell_volume [153.0529] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 Zr Zr1 4 0.2500 0.2500 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
agm003469241
RuTb5Tl2
data_[Tb20Tl8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4633] _cell_length_b [16.6287] _cell_length_c [12.4243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb5Tl2Ru] _chemical_formula_sum '[Tb20 Tl8 Ru4]' _cell_volume [1128.7096] _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 8 0.0000 0.0719 0.1034 1 Tb Tb1 8 0.0000 0.2939 0.0777 1 Tb Tb2 4 0.0000 0.2961 0.7500 1 Tl Tl3 8 0.0000 0.1189 0.6318 1 Ru Ru4 4 0.0000 0.1861 0.2500 1 ]
agm005106642
RuSTh2
data_[Th6Ru3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9971] _cell_length_b [3.9971] _cell_length_c [22.1691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Th2RuS] _chemical_formula_sum '[Th6 Ru3 S3]' _cell_volume [306.7420] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 3 0.0000 0.0000 0.0735 1 Th Th1 3 0.0000 0.0000 0.2597 1 Ru Ru2 3 0.0000 0.0000 0.6687 1 S S3 3 0.0000 0.0000 0.4982 1 ]
agm003026336
Sb2V2Zn
data_[V4Zn2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6793] _cell_length_b [7.6793] _cell_length_c [3.2459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V2ZnSb2] _chemical_formula_sum '[V4 Zn2 Sb4]' _cell_volume [191.4165] _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 [ V V0 4 0.1383 0.6383 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.1558 0.3442 0.0000 1 ]
agm2000099289
N3SmYb2
data_[Yb2Sm1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sm 1.1700 1.8500 1.2290 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4267] _cell_length_b [3.4267] _cell_length_c [20.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Yb2SmN3] _chemical_formula_sum '[Yb2 Sm1 N3]' _cell_volume [235.3964] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.5000 0.5000 0.3741 1 Sm Sm1 1 0.0000 0.0000 0.5000 1 N N2 2 0.0000 0.0000 0.3772 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm001575365
CsPSe2Zn
data_[Cs1Zn1P1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9766] _cell_length_b [4.9766] _cell_length_c [6.6134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZnPSe2] _chemical_formula_sum '[Cs1 Zn1 P1 Se2]' _cell_volume [163.7899] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
oqmd-4568897
AuS3SnTm
data_[Tm4Sn4Au4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0132] _cell_length_b [14.1605] _cell_length_c [10.2199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmSnAuS3] _chemical_formula_sum '[Tm4 Sn4 Au4 S12]' _cell_volume [580.7925] _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 [ Tm Tm0 4 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.3090 0.7500 1 Au Au2 4 0.0000 0.3485 0.2500 1 S S3 8 0.0000 0.3708 0.0219 1 S S4 4 0.0000 0.0608 0.2500 1 ]
agm004121347
BeMg2P
data_[Mg2Be1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2024] _cell_length_b [3.2024] _cell_length_c [6.6196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mg2BeP] _chemical_formula_sum '[Mg2 Be1 P1]' _cell_volume [67.8858] _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 [ Mg Mg0 1 0.0000 0.0000 0.9586 1 Mg Mg1 1 0.5000 0.5000 0.2957 1 Be Be2 1 0.5000 0.5000 0.6735 1 P P3 1 0.0000 0.0000 0.5722 1 ]
oqmd-4615082
CoInNdS3
data_[Nd4In4Co4S12] 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 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9462] _cell_length_b [13.8067] _cell_length_c [10.8052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NdInCoS3] _chemical_formula_sum '[Nd4 In4 Co4 S12]' _cell_volume [588.7127] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.5000 0.0000 1 In In1 4 0.0000 0.2529 0.7500 1 Co Co2 4 0.0000 0.0249 0.2500 1 S S3 8 0.0000 0.1280 0.0873 1 S S4 4 0.0000 0.4350 0.2500 1 ]
agm005666986
Ba2Ga7Mg12
data_[Ba2Mg12Ga7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.3107] _cell_length_b [11.3107] _cell_length_c [4.4974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ba2Mg12Ga7] _chemical_formula_sum '[Ba2 Mg12 Ga7]' _cell_volume [498.2756] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.7462 1 Mg Mg1 6 0.0475 0.6181 0.2488 1 Mg Mg2 6 0.1166 0.8534 0.7540 1 Ga Ga3 6 0.1185 0.4085 0.2501 1 Ga Ga4 1 0.0000 0.0000 0.5000 1 ]
agm005460663
CdLi4Mn
data_[Li16Mn4Cd4] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3144] _cell_length_b [7.3144] _cell_length_c [7.3144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4MnCd] _chemical_formula_sum '[Li16 Mn4 Cd4]' _cell_volume [391.3230] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1247 0.3753 0.8753 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm006008848
Hg2Pm4Sn
data_[Pm12Sn3Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3260] _cell_length_b [5.3260] _cell_length_c [26.1142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm4SnHg2] _chemical_formula_sum '[Pm12 Sn3 Hg6]' _cell_volume [641.5252] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.1273 1 Pm Pm1 6 0.0000 0.0000 0.3797 1 Sn Sn2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.2473 1 ]
mp-1209020
Ca2Cu3GaO9Sr2
data_[Sr8Ca8Ga4Cu12O36] 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 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [29.8512] _cell_length_b [5.4789] _cell_length_c [5.3883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Sr2Ca2Ga(CuO3)3] _chemical_formula_sum '[Sr8 Ca8 Ga4 Cu12 O36]' _cell_volume [881.2552] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.1726 0.5146 0.0164 1 Ca Ca1 8 0.0560 0.0014 0.5110 1 Ga Ga2 4 0.2500 0.0708 0.0613 1 Cu Cu3 8 0.1138 0.0002 0.0122 1 Cu Cu4 4 0.0000 0.0000 0.0097 1 O O5 8 0.0008 0.2494 0.2589 1 O O6 8 0.1054 0.7486 0.7643 1 O O7 8 0.1085 0.2484 0.7615 1 O O8 8 0.1928 0.5433 0.4945 1 O O9 4 0.2500 0.1146 0.4125 1 ]
agm005578754
Ni3Rh2Ta3
data_[Ta3Ni3Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.7598] _cell_length_b [6.7598] _cell_length_c [3.0501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ta3Ni3Rh2] _chemical_formula_sum '[Ta3 Ni3 Rh2]' _cell_volume [120.7041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.3622 0.5000 1 Ni Ni1 3 0.0000 0.7778 0.0000 1 Rh Rh2 2 0.3333 0.6667 0.0000 1 ]
agm003704216
Pr7SmTm12
data_[Pr21Sm3Tm36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.9679] _cell_length_b [11.9679] _cell_length_c [16.2253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr7SmTm12] _chemical_formula_sum '[Pr21 Sm3 Tm36]' _cell_volume [2012.6026] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 18 0.0520 0.8649 0.7893 1 Pr Pr1 3 -0.0000 0.0000 0.5000 1 Sm Sm2 3 0.0000 0.0000 0.0000 1 Tm Tm3 18 0.0218 0.5755 0.7202 1 Tm Tm4 18 0.0514 0.4647 0.0836 1 ]
agm002608845
HfSrZr3
data_[Sr1Hf1Zr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1196] _cell_length_b [5.1196] _cell_length_c [5.1196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrHfZr3] _chemical_formula_sum '[Sr1 Hf1 Zr3]' _cell_volume [134.1859] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Zr Zr2 3 0.0000 0.0000 0.5000 1 ]
agm004624799
Nd2NpO6Rb3
data_[Rb6Nd4Np2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Np 1.3600 1.7500 1.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3147] _cell_length_b [10.9367] _cell_length_c [6.9353] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Nd2NpO6] _chemical_formula_sum '[Rb6 Nd4 Np2 O12]' _cell_volume [456.3243] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1667 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.3333 0.0000 1 Np Np3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2207 0.1611 0.1783 1 O O5 4 0.2371 0.5000 0.1785 1 ]
oqmd-7005821
CoIrPu
data_[Pu4Co4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0424] _cell_length_b [6.0424] _cell_length_c [6.0424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuCoIr] _chemical_formula_sum '[Pu4 Co4 Ir4]' _cell_volume [220.6089] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm003810058
MgNiSb2
data_[Mg2Ni2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.1831] _cell_length_b [7.5501] _cell_length_c [3.5328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MgNiSb2] _chemical_formula_sum '[Mg2 Ni2 Sb4]' _cell_volume [164.9223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.5000 1 Ni Ni1 2 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.2500 0.2500 0.0000 1 ]
agm002846039
HgKLi2
data_[K4Li8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0604] _cell_length_b [5.0604] _cell_length_c [19.8626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KLi2Hg] _chemical_formula_sum '[K4 Li8 Hg4]' _cell_volume [508.6440] _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 0.0000 0.5000 1 Li Li1 8 0.1183 0.2500 0.1250 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
agm002960221
Be2C2Tl
data_[Be4Tl2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7003] _cell_length_b [6.7003] _cell_length_c [2.8622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be2TlC2] _chemical_formula_sum '[Be4 Tl2 C4]' _cell_volume [128.4951] _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 [ Be Be0 4 0.1014 0.6014 0.5000 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 C C2 4 0.0791 0.4209 0.0000 1 ]
agm002795195
BMn2Sr
data_[Sr8Mn16B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.9112] _cell_length_b [8.9112] _cell_length_c [8.9112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SrMn2B] _chemical_formula_sum '[Sr8 Mn16 B8]' _cell_volume [707.6257] _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 [ Sr Sr0 8 0.0000 0.0000 0.5000 1 Mn Mn1 16 0.1250 0.1250 0.1250 1 B B2 8 0.0000 0.0000 0.0000 1 ]
agm005091818
BaHgI6Zr
data_[Ba2Zr2Hg2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [8.3352] _cell_length_b [8.3352] _cell_length_c [17.7793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [BaZrHgI6] _chemical_formula_sum '[Ba2 Zr2 Hg2 I12]' _cell_volume [1069.7514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.2500 1 Zr Zr1 2 0.3333 0.6667 0.7500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 I I3 12 0.0522 0.3882 0.6536 1 ]
agm2000126600
Bi3Cr
data_[Cr2Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.3340] _cell_length_b [6.4807] _cell_length_c [20.4791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [CrBi3] _chemical_formula_sum '[Cr2 Bi6]' _cell_volume [575.2005] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.5000 0.5859 1 Bi Bi1 4 0.0000 0.2432 0.3662 1 Bi Bi2 2 0.0000 0.0000 0.5075 1 ]
agm006036222
In2S4Y
data_[Y4In8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.6652] _cell_length_b [8.6652] _cell_length_c [8.5032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Y(InS2)2] _chemical_formula_sum '[Y4 In8 S16]' _cell_volume [638.4711] _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 [ Y Y0 4 0.0000 0.0000 0.0000 1 In In1 8 0.0000 0.2500 0.6250 1 S S2 16 0.0000 0.1893 0.3130 1 ]
agm001109409
CeI3Rb
data_[Rb1Ce1I3] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.3257] _cell_length_b [6.3257] _cell_length_c [6.3257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbCeI3] _chemical_formula_sum '[Rb1 Ce1 I3]' _cell_volume [253.1139] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 I I2 3 0.0000 0.0000 0.5000 1 ]
agm001461956
AgOs2RuSi
data_[Si1Ag1Os2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 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 [4.4191] _cell_length_b [4.4191] _cell_length_c [4.3877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiAgOs2Ru] _chemical_formula_sum '[Si1 Ag1 Os2 Ru1]' _cell_volume [85.6867] _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 [ Si Si0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
agm004066148
AlAs2Y
data_[Y4Al4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0162] _cell_length_b [7.0162] _cell_length_c [7.0162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YAlAs2] _chemical_formula_sum '[Y4 Al4 As8]' _cell_volume [345.3853] _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 [ Y Y0 4 0.2500 0.2500 0.7500 1 Al Al1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 As As3 4 0.2500 0.2500 0.2500 1 ]
agm001637568
CoGa2NaTl
data_[Na1Tl1Ga2Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6340] _cell_length_b [4.6340] _cell_length_c [5.0526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTlGa2Co] _chemical_formula_sum '[Na1 Tl1 Ga2 Co1]' _cell_volume [108.5017] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
agm002656608
CaCrOs2
data_[Ca4Cr4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2659] _cell_length_b [6.2659] _cell_length_c [6.2659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaCrOs2] _chemical_formula_sum '[Ca4 Cr4 Os8]' _cell_volume [246.0083] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
agm003523481
I8PrY2
data_[Pr2Y4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5104] _cell_length_b [8.9914] _cell_length_c [7.4322] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6089] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr(YI4)2] _chemical_formula_sum '[Pr2 Y4 I16]' _cell_volume [1297.5671] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.1439 0.0000 0.4120 1 I I2 8 0.0637 0.2560 0.2639 1 I I3 4 0.1420 0.0000 0.8101 1 I I4 4 0.2165 0.5000 0.6653 1 ]