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agm003387805
Bi2PmY2
data_[Pm2Y4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3793] _cell_length_b [6.2524] _cell_length_c [7.4988] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm(YBi)2] _chemical_formula_sum '[Pm2 Y4 Bi4]' _cell_volume [332.1980] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.2501 0.5000 1 Bi Bi2 4 0.1672 0.5000 0.2108 1 ]
agm001533893
CdGaHgI2
data_[Cd1Ga1Hg1I2] 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 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8174] _cell_length_b [5.8174] _cell_length_c [5.4460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGaHgI2] _chemical_formula_sum '[Cd1 Ga1 Hg1 I2]' _cell_volume [184.3045] _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 [ Cd Cd0 1 0.0000 0.0000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
agm006133881
Er5Ir6Th
data_[Er10Th2Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.7804] _cell_length_b [14.3343] _cell_length_c [7.0847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er5ThIr6] _chemical_formula_sum '[Er10 Th2 Ir12]' _cell_volume [485.4665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.3294 0.0000 1 Er Er1 4 0.0000 0.3323 0.5000 1 Er Er2 2 0.0000 0.0000 0.5000 1 Th Th3 2 0.0000 0.0000 0.0000 1 Ir Ir4 8 0.0000 0.1664 0.2520 1 Ir Ir5 4 0.0000 0.5000 0.2538 1 ]
agm1000009861
BeI2
data_[Be4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [16.8842] _cell_length_b [29.2442] _cell_length_c [6.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [66] _chemical_formula_structural [BeI2] _chemical_formula_sum '[Be4 I8]' _cell_volume [3024.6422] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.5000 0.2500 1 I I1 8 0.0789 0.4544 0.0000 1 ]
agm001624383
Ba2HgRhSi
data_[Ba2Si1Hg1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0972] _cell_length_b [6.0972] _cell_length_c [4.6266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2SiHgRh] _chemical_formula_sum '[Ba2 Si1 Hg1 Rh1]' _cell_volume [171.9961] _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 0.0000 0.5000 0.0000 1 Si Si1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
agm004909786
F8K2NaSn
data_[K2Na1Sn1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2039] _cell_length_b [7.2773] _cell_length_c [5.5628] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6137] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2NaSnF8] _chemical_formula_sum '[K2 Na1 Sn1 F8]' _cell_volume [210.4424] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.5000 0.2455 0.5000 1 Na Na1 1 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 F F3 4 0.1079 0.2061 0.7836 1 F F4 2 0.3341 0.0000 0.1916 1 F F5 2 0.4147 0.5000 0.1561 1 ]
agm002444114
BaCdI3
data_[Ba1Cd1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7726] _cell_length_b [6.7726] _cell_length_c [6.7726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaCdI3] _chemical_formula_sum '[Ba1 Cd1 I3]' _cell_volume [310.6497] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 I I2 3 0.0000 0.0000 0.5000 1 ]
agm002706952
AlAu2N
data_[Al4Au8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1368] _cell_length_b [6.1368] _cell_length_c [6.1368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AlAu2N] _chemical_formula_sum '[Al4 Au8 N4]' _cell_volume [231.1167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Au Au1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 ]
oqmd-2866215
AgLiNiTe
data_[Li4Ni4Ag4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4032] _cell_length_b [6.4032] _cell_length_c [6.4032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNiAgTe] _chemical_formula_sum '[Li4 Ni4 Ag4 Te4]' _cell_volume [262.5372] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Te Te3 4 0.2500 0.2500 0.2500 1 ]
agm001985568
HoPdPt2
data_[Ho4Pd4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6148] _cell_length_b [6.6148] _cell_length_c [6.6148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoPdPt2] _chemical_formula_sum '[Ho4 Pd4 Pt8]' _cell_volume [289.4375] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.0000 0.0000 0.0000 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
agm003732988
Ga3SiTb
data_[Tb2Ga6Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.8068] _cell_length_b [4.3688] _cell_length_c [7.2689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TbGa3Si] _chemical_formula_sum '[Tb2 Ga6 Si2]' _cell_volume [247.9169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2500 0.0000 0.9252 1 Ga Ga1 4 0.0768 0.5000 0.6502 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Si Si3 2 0.2500 0.5000 0.2214 1 ]
agm003012797
Au2Pt2Sb
data_[Sb2Pt4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9637] _cell_length_b [6.9637] _cell_length_c [3.9309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sb(PtAu)2] _chemical_formula_sum '[Sb2 Pt4 Au4]' _cell_volume [190.6218] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.1421 0.3579 0.0000 1 Au Au2 4 0.1558 0.6558 0.5000 1 ]
mp-1212935
F5GaPb
data_[Ga16Pb16F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [14.7534] _cell_length_b [14.7534] _cell_length_c [7.5105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [GaPbF5] _chemical_formula_sum '[Ga16 Pb16 F80]' _cell_volume [1634.7497] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.1665 0.6838 0.4785 1 Ga Ga1 4 0.0000 0.5000 0.4722 1 Ga Ga2 2 0.0000 0.0000 0.2182 1 Ga Ga3 2 0.0000 0.0000 0.7157 1 Pb Pb4 8 0.0486 0.7733 0.9880 1 Pb Pb5 8 0.0679 0.2423 0.4850 1 F F6 8 0.0440 0.1215 0.7204 1 F F7 8 0.0470 0.1205 0.2112 1 F F8 8 0.0480 0.6192 0.4692 1 F F9 8 0.0645 0.6137 0.9768 1 F F10 8 0.0936 0.2925 0.1455 1 F F11 8 0.1010 0.2895 0.8014 1 F F12 8 0.1044 0.7582 0.3055 1 F F13 8 0.1046 0.7533 0.6564 1 F F14 8 0.2298 0.7396 0.9850 1 F F15 4 0.0000 0.5000 0.2234 1 F F16 2 0.0000 0.0000 0.4674 1 F F17 2 0.0000 0.0000 0.9657 1 ]
agm002791577
As2OsSn
data_[Sn4As8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0591] _cell_length_b [6.0591] _cell_length_c [11.2699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SnAs2Os] _chemical_formula_sum '[Sn4 As8 Os4]' _cell_volume [413.7404] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0000 0.0000 0.5000 1 As As1 8 0.1930 0.2500 0.1250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
agm003688233
Ho6S12Si
data_[Ho18Si3S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.6096] _cell_length_b [11.6096] _cell_length_c [11.0171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ho6SiS12] _chemical_formula_sum '[Ho18 Si3 S36]' _cell_volume [1285.9815] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 18 0.0548 0.4471 0.3154 1 Si Si1 3 0.0000 0.0000 0.0000 1 S S2 18 0.0400 0.2192 0.4000 1 S S3 18 0.0553 0.1917 0.8875 1 ]
agm001137121
GaInSm2
data_[Sm2In1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7077] _cell_length_b [3.7077] _cell_length_c [7.6298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm2InGa] _chemical_formula_sum '[Sm2 In1 Ga1]' _cell_volume [104.8850] _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 0.2361 1 In In1 1 0.5000 0.5000 0.5000 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 ]
oqmd-8898990
O4TeZr
data_[Zr4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6380] _cell_length_b [3.8181] _cell_length_c [6.1786] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0815] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrTeO4] _chemical_formula_sum '[Zr4 Te4 O16]' _cell_volume [281.7555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1240 0.5000 0.8312 1 Te Te1 4 0.1326 0.0000 0.3643 1 O O2 4 0.1383 0.0000 0.6977 1 O O3 4 0.1966 0.5000 0.4525 1 O O4 4 0.1968 0.0000 0.0999 1 O O5 2 0.0000 0.5000 0.0000 1 O O6 2 0.0000 0.5000 0.5000 1 ]
agm004352351
Al2CoK
data_[K3Al6Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2277] _cell_length_b [4.2277] _cell_length_c [18.8308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KAl2Co] _chemical_formula_sum '[K3 Al6 Co3]' _cell_volume [291.4793] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 -0.0000 0.5000 1 Al Al1 6 0.0000 0.0000 0.3128 1 Co Co2 3 0.0000 0.0000 0.0000 1 ]
agm003658662
Ge4HPm5
data_[Pm10Ge8H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [9.3594] _cell_length_b [9.3594] _cell_length_c [5.9746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Pm5Ge4H] _chemical_formula_sum '[Pm10 Ge8 H2]' _cell_volume [523.3708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0971 0.7041 0.9984 1 Pm Pm1 2 0.0000 0.0000 0.4663 1 Ge Ge2 8 0.0993 0.7032 0.5003 1 H H3 2 0.0000 0.0000 0.0495 1 ]
agm003118691
NiSeSr
data_[Sr4Ni4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.2605] _cell_length_b [8.6586] _cell_length_c [4.5052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [SrNiSe] _chemical_formula_sum '[Sr4 Ni4 Se4]' _cell_volume [322.2309] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.0000 0.2500 0.9583 1 Se Se2 4 0.2500 0.2500 0.7500 1 ]
agm001316431
CoPmSnY
data_[Pm4Y4Co4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2980] _cell_length_b [7.2980] _cell_length_c [7.2980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmYCoSn] _chemical_formula_sum '[Pm4 Y4 Co4 Sn4]' _cell_volume [388.7027] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
agm003767332
SmTb6Zn
data_[Tb18Sm3Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.3171] _cell_length_b [9.3171] _cell_length_c [9.7736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb6SmZn] _chemical_formula_sum '[Tb18 Sm3 Zn3]' _cell_volume [734.7629] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0309 0.2496 0.2050 1 Sm Sm1 3 0.0000 0.0000 0.5000 1 Zn Zn2 3 0.0000 0.0000 0.0000 1 ]
agm004097363
BeCrCu
data_[Be2Cr2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.4093] _cell_length_b [3.7039] _cell_length_c [7.4901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [BeCrCu] _chemical_formula_sum '[Be2 Cr2 Cu2]' _cell_volume [66.8417] _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 2 0.0000 0.0000 0.0022 1 Cr Cr1 2 0.0000 0.0000 0.3363 1 Cu Cu2 2 0.0000 0.0000 0.6615 1 ]
agm004075157
AlSrTe2
data_[Sr2Al2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9556] _cell_length_b [8.1790] _cell_length_c [4.1935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrAlTe2] _chemical_formula_sum '[Sr2 Al2 Te4]' _cell_volume [238.5704] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.5000 1 Te Te2 4 0.2500 0.2500 0.0000 1 ]
agm005671550
DySmTe
data_[Sm4Dy4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4_2/m] _cell_length_a [9.7324] _cell_length_b [9.7324] _cell_length_c [4.2520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [84] _chemical_formula_structural [SmDyTe] _chemical_formula_sum '[Sm4 Dy4 Te4]' _cell_volume [402.7548] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0908 0.3195 0.5000 1 Dy Dy1 4 0.3616 0.6301 0.5000 1 Te Te2 4 0.1394 0.6123 0.0000 1 ]
agm003436915
Cd2HgSr3
data_[Sr3Cd2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0512] _cell_length_b [4.0512] _cell_length_c [12.0574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr3Cd2Hg] _chemical_formula_sum '[Sr3 Cd2 Hg1]' _cell_volume [197.8902] _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 2 0.0000 0.0000 0.3373 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.5000 0.5000 0.1669 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 ]
agm004345483
OsPt2Tc
data_[Tc2Os2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9161] _cell_length_b [3.9161] _cell_length_c [7.7823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcOsPt2] _chemical_formula_sum '[Tc2 Os2 Pt4]' _cell_volume [119.3482] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Os Os1 2 0.0000 0.5000 0.2500 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.7500 1 ]
agm001330493
CdCeCoHo
data_[Ce4Ho4Cd4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1681] _cell_length_b [7.1681] _cell_length_c [7.1681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeHoCdCo] _chemical_formula_sum '[Ce4 Ho4 Cd4 Co4]' _cell_volume [368.3037] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Co Co3 4 0.2500 0.2500 0.2500 1 ]
agm004543291
As2Cr2NNa2
data_[Na4Cr4As4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8920] _cell_length_b [3.8920] _cell_length_c [15.2273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2Cr2As2N] _chemical_formula_sum '[Na4 Cr4 As4 N2]' _cell_volume [230.6621] _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 0.0000 0.1782 1 Cr Cr1 4 0.0000 0.5000 0.0000 1 As As2 4 0.0000 0.0000 0.3870 1 N N3 2 0.0000 0.0000 0.0000 1 ]
agm004516615
Ba2Pt4Sn3Th
data_[Ba2Th1Sn3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.8412] _cell_length_b [4.8412] _cell_length_c [11.1136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2ThSn3Pt4] _chemical_formula_sum '[Ba2 Th1 Sn3 Pt4]' _cell_volume [260.4761] _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 0.0000 0.5000 0.7716 1 Th Th1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.1156 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3612 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm005112718
CuEr2Tb
data_[Tb3Er6Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6256] _cell_length_b [3.6256] _cell_length_c [28.8045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbEr2Cu] _chemical_formula_sum '[Tb3 Er6 Cu3]' _cell_volume [327.9055] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.5008 1 Er Er1 3 0.0000 0.0000 0.0669 1 Er Er2 3 0.0000 0.0000 0.2663 1 Cu Cu3 3 0.0000 0.0000 0.6660 1 ]
agm005987524
Hg5InRb2
data_[Rb2In1Hg5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [6.8648] _cell_length_b [5.1847] _cell_length_c [8.3373] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9440] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Rb2InHg5] _chemical_formula_sum '[Rb2 In1 Hg5]' _cell_volume [271.2022] _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 0.3088 0.0000 0.5989 1 Rb Rb1 1 0.7394 0.5000 0.4485 1 In In2 1 0.7083 0.5000 0.9165 1 Hg Hg3 1 0.1456 0.5000 0.2516 1 Hg Hg4 1 0.2391 0.5000 0.8925 1 Hg Hg5 1 0.3588 0.0000 0.1537 1 Hg Hg6 1 0.8109 0.0000 0.1520 1 Hg Hg7 1 0.9121 0.0000 0.8093 1 ]
agm005450202
BrSc4W
data_[Sc16W4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1312] _cell_length_b [8.1312] _cell_length_c [8.1312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc4WBr] _chemical_formula_sum '[Sc16 W4 Br4]' _cell_volume [537.6134] _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 16 0.1212 0.1212 0.6212 1 W W1 4 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm005063670
BiGeNdO5
data_[Nd4Ge4Bi4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8140] _cell_length_b [9.8519] _cell_length_c [7.8514] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4904] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NdGeBiO5] _chemical_formula_sum '[Nd4 Ge4 Bi4 O20]' _cell_volume [505.3860] _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 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.3158 0.2500 1 Bi Bi2 4 0.0000 0.3373 0.7500 1 O O3 8 0.1457 0.1980 0.1591 1 O O4 8 0.1478 0.4178 0.4265 1 O O5 4 0.0000 0.1227 0.7500 1 ]
agm005209823
AlIrNPm
data_[Pm2Al2Ir2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9443] _cell_length_b [3.9443] _cell_length_c [8.6822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PmAlIrN] _chemical_formula_sum '[Pm2 Al2 Ir2 N2]' _cell_volume [135.0746] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.8537 1 Al Al1 2 0.0000 0.5000 0.3335 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.1198 1 ]
agm001441076
BCdCsH2
data_[Cs1Cd1B1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4865] _cell_length_b [4.4865] _cell_length_c [4.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCdBH2] _chemical_formula_sum '[Cs1 Cd1 B1 H2]' _cell_volume [90.9026] _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 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 B B2 1 0.0000 0.0000 0.5000 1 H H3 2 0.0000 0.5000 0.0000 1 ]
oqmd-6396738
Br6GaIn2V
data_[V4In8Ga4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.8907] _cell_length_b [10.8907] _cell_length_c [10.8907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VIn2GaBr6] _chemical_formula_sum '[V4 In8 Ga4 Br24]' _cell_volume [1291.7174] _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 4 0.0000 0.0000 0.0000 1 In In1 8 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2334 1 ]
agm004043796
AuMgRe
data_[Mg2Re2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.7426] _cell_length_b [2.7426] _cell_length_c [13.1478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [MgReAu] _chemical_formula_sum '[Mg2 Re2 Au2]' _cell_volume [98.8941] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.6682 1 Re Re1 2 0.0000 0.0000 0.3315 1 Au Au2 2 0.0000 0.0000 0.0003 1 ]
agm001839311
ReScV
data_[Sc2V2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1499] _cell_length_b [3.1499] _cell_length_c [10.0501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ScVRe] _chemical_formula_sum '[Sc2 V2 Re2]' _cell_volume [99.7175] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.6208 1 V V1 2 0.0000 0.0000 0.9261 1 Re Re2 2 0.0000 0.0000 0.3031 1 ]
agm005684554
Ca2Pd3Zn
data_[Ca6Zn3Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6462] _cell_length_b [5.6462] _cell_length_c [12.4935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca2ZnPd3] _chemical_formula_sum '[Ca6 Zn3 Pd9]' _cell_volume [344.9317] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.3728 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 Pd Pd2 9 0.0000 0.5000 0.5000 1 ]
agm005171319
Au5CaGa2Sc
data_[Ca1Sc1Ga2Au5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3988] _cell_length_b [4.3988] _cell_length_c [9.2277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaScGa2Au5] _chemical_formula_sum '[Ca1 Sc1 Ga2 Au5]' _cell_volume [178.5481] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.5000 0.5000 0.1285 1 Au Au3 4 0.0000 0.5000 0.2688 1 Au Au4 1 0.5000 0.5000 0.5000 1 ]
agm002700449
GaMn2Pb
data_[Mn8Ga4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5554] _cell_length_b [6.5554] _cell_length_c [6.5554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2GaPb] _chemical_formula_sum '[Mn8 Ga4 Pb4]' _cell_volume [281.7053] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
agm002205401
CdCo2
data_[Cd4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4378] _cell_length_b [3.8928] _cell_length_c [8.0329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CdCo2] _chemical_formula_sum '[Cd4 Co8]' _cell_volume [170.0444] _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 0.1328 0.7500 0.4119 1 Co Co1 4 0.0737 0.7500 0.7817 1 Co Co2 4 0.1144 0.7500 0.0798 1 ]
oqmd-8082500
LaPdTl
data_[La2Tl2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2633] _cell_length_b [5.2633] _cell_length_c [6.4517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaTlPd] _chemical_formula_sum '[La2 Tl2 Pd2]' _cell_volume [154.7800] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.7500 1 Tl Tl1 2 0.3333 0.6667 0.2500 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
agm003816528
BeCuP2
data_[Be4Cu4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8520] _cell_length_b [5.8520] _cell_length_c [5.8520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeCuP2] _chemical_formula_sum '[Be4 Cu4 P8]' _cell_volume [200.4069] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 P P2 4 0.0000 0.0000 0.0000 1 P P3 4 0.2500 0.2500 0.2500 1 ]
agm003791551
Rh2SbTa
data_[Ta3Sb3Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0340] _cell_length_b [3.0340] _cell_length_c [26.0573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TaSbRh2] _chemical_formula_sum '[Ta3 Sb3 Rh6]' _cell_volume [207.7299] _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 [ Ta Ta0 3 0.0000 0.0000 0.2540 1 Sb Sb1 3 0.0000 0.0000 0.4955 1 Rh Rh2 3 0.0000 0.0000 0.7524 1 Rh Rh3 3 0.0000 0.0000 0.9982 1 ]
agm005488865
CP
data_[P4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4092] _cell_length_b [2.9154] _cell_length_c [5.0385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PC] _chemical_formula_sum '[P4 C4]' _cell_volume [123.5240] _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 [ P P0 4 0.1875 0.2500 0.7957 1 C C1 4 0.2352 0.7500 0.9698 1 ]
agm003810903
CrHgTe2
data_[Cr2Hg2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3831] _cell_length_b [8.3959] _cell_length_c [4.5626] _cell_angle_alpha [90.0000] _cell_angle_beta [116.8937] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CrHgTe2] _chemical_formula_sum '[Cr2 Hg2 Te4]' _cell_volume [218.0748] _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 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.5000 1 Te Te2 4 0.2500 0.2500 0.0000 1 ]
agm005953468
Ho2SnZn2
data_[Ho4Zn4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1116] _cell_length_b [7.1116] _cell_length_c [4.4491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho2Zn2Sn] _chemical_formula_sum '[Ho4 Zn4 Sn2]' _cell_volume [225.0089] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1715 0.6715 0.0000 1 Zn Zn1 4 0.1234 0.3766 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 ]
agm004208635
BaCdSc
data_[Ba2Sc2Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8513] _cell_length_b [3.8513] _cell_length_c [13.3694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BaScCd] _chemical_formula_sum '[Ba2 Sc2 Cd2]' _cell_volume [198.2973] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.9912 1 Sc Sc1 2 0.0000 0.0000 0.7074 1 Cd Cd2 2 0.0000 0.0000 0.3014 1 ]
agm003769939
CeErHo6
data_[Ce1Ho6Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9825] _cell_length_b [4.9825] _cell_length_c [9.9480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeHo6Er] _chemical_formula_sum '[Ce1 Ho6 Er1]' _cell_volume [246.9665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.5000 0.2508 1 Ho Ho2 1 0.5000 0.5000 0.0000 1 Ho Ho3 1 0.5000 0.5000 0.5000 1 Er Er4 1 0.0000 0.0000 0.0000 1 ]
agm003776365
Au6LaSn
data_[La1Sn1Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [5.5707] _cell_length_b [5.5707] _cell_length_c [5.5707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [LaSnAu6] _chemical_formula_sum '[La1 Sn1 Au6]' _cell_volume [172.8700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 Au Au2 6 0.0000 0.5000 0.2476 1 ]
agm004869115
ErHo4Sc2Y
data_[Y4Ho16Er4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.6354] _cell_length_b [11.4590] _cell_length_c [12.9390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [YHo4ErSc2] _chemical_formula_sum '[Y4 Ho16 Er4 Sc8]' _cell_volume [983.8249] _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 Ho Ho1 8 0.0000 0.0103 0.7392 1 Ho Ho2 8 0.2423 0.2500 0.5088 1 Er Er3 4 0.2500 0.2500 0.2500 1 Sc Sc4 4 0.0000 0.0000 0.5000 1 Sc Sc5 4 0.2500 0.2500 0.7500 1 ]
agm005814647
LaNd3Sc2
data_[La4Nd12Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [14.5456] _cell_length_b [9.9630] _cell_length_c [5.5337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaNd3Sc2] _chemical_formula_sum '[La4 Nd12 Sc8]' _cell_volume [801.9400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.2618 0.7500 1 Nd Nd1 8 0.2362 0.1293 0.2500 1 Nd Nd2 4 0.0000 0.0964 0.2500 1 Sc Sc3 8 0.1049 0.4113 0.2500 1 ]
agm003498270
Ba6CdIr2
data_[Ba12Cd2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5287] _cell_length_b [6.1258] _cell_length_c [10.7348] _cell_angle_alpha [90.0000] _cell_angle_beta [120.2013] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6CdIr2] _chemical_formula_sum '[Ba12 Cd2 Ir4]' _cell_volume [882.5444] _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 4 0.0239 0.0000 0.1948 1 Ba Ba1 4 0.1585 0.5000 0.6002 1 Ba Ba2 4 0.2069 0.5000 0.0821 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 Ir Ir4 4 0.1762 0.0000 0.0980 1 ]
agm003526827
Cu2La8Pt
data_[La16Cu4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8259] _cell_length_b [5.2692] _cell_length_c [6.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La8Cu2Pt] _chemical_formula_sum '[La16 Cu4 Pt2]' _cell_volume [659.3468] _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 0.0255 0.0000 0.7943 1 La La1 4 0.0906 0.5000 0.4636 1 La La2 4 0.1718 0.5000 0.0076 1 La La3 4 0.2002 0.0000 0.3493 1 Cu Cu4 4 0.1727 0.0000 0.7393 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
mp-2715919
Ge4Na10O48S5Sc4Si7
data_[Na30Sc12Si21Ge12S15O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.0058] _cell_length_b [15.3244] _cell_length_c [22.2962] _cell_angle_alpha [86.8049] _cell_angle_beta [89.9880] _cell_angle_gamma [89.8523] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na10Sc4Si7Ge4S5O48] _chemical_formula_sum '[Na30 Sc12 Si21 Ge12 S15 O144]' _cell_volume [3072.2778] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0063 0.6622 0.1662 1 Na Na1 1 0.0095 0.9808 0.5000 1 Na Na2 1 0.0103 0.3258 0.8374 1 Na Na3 1 0.0112 0.6692 0.6686 1 Na Na4 1 0.1391 0.5052 0.2428 1 Na Na5 1 0.1780 0.1511 0.5886 1 Na Na6 1 0.1805 0.8183 0.2542 1 Na Na7 1 0.1848 0.5127 0.5849 1 Na Na8 1 0.3122 0.3458 0.4180 1 Na Na9 1 0.3134 0.0103 0.0848 1 Na Na10 1 0.3175 0.3178 0.7571 1 Na Na11 1 0.3187 0.9836 0.4195 1 Na Na12 1 0.3639 0.0049 0.7469 1 Na Na13 1 0.4823 0.4887 0.0015 1 Na Na14 1 0.5014 0.1608 0.1707 1 Na Na15 1 0.5029 0.8265 0.3310 1 Na Na16 1 0.5106 0.8258 0.8373 1 Na Na17 1 0.5125 0.1688 0.6671 1 Na Na18 1 0.5190 0.4892 0.5010 1 Na Na19 1 0.6788 0.6525 0.5906 1 Na Na20 1 0.6809 0.3179 0.2544 1 Na Na21 1 0.6864 0.0147 0.5849 1 Na Na22 1 0.8126 0.5136 0.0838 1 Na Na23 1 0.8184 0.8180 0.7572 1 Na Na24 1 0.8215 0.1517 0.0899 1 Na Na25 1 0.8641 0.5044 0.7473 1 Na Na26 1 0.8644 0.8389 0.0781 1 Na Na27 1 0.8659 0.1705 0.4100 1 Na Na28 1 0.9935 0.3283 0.3327 1 Na Na29 1 0.9999 0.9929 0.9971 1 Sc Sc30 1 0.0006 0.0012 0.1486 1 Sc Sc31 1 0.0020 0.9986 0.6466 1 Sc Sc32 1 0.0066 0.6680 0.3118 1 Sc Sc33 1 0.0101 0.3414 0.9790 1 Sc Sc34 1 0.4916 0.1667 0.8145 1 Sc Sc35 1 0.4926 0.5033 0.1445 1 Sc Sc36 1 0.4934 0.8353 0.4806 1 Sc Sc37 1 0.5009 0.1644 0.3120 1 Sc Sc38 1 0.5011 0.4984 0.6472 1 Sc Sc39 1 0.5093 0.8398 0.9799 1 Sc Sc40 1 0.9914 0.3395 0.4790 1 Sc Sc41 1 0.9917 0.6659 0.8143 1 Si Si42 1 0.1305 0.1457 0.7493 1 Si Si43 1 0.1385 0.8134 0.4130 1 Si Si44 1 0.1420 0.4805 0.0815 1 Si Si45 1 0.2048 0.1662 0.4156 1 Si Si46 1 0.2052 0.5020 0.7469 1 Si Si47 1 0.2094 0.8313 0.0821 1 Si Si48 1 0.2964 0.3338 0.5804 1 Si Si49 1 0.2995 0.0014 0.2472 1 Si Si50 1 0.3597 0.9798 0.5809 1 Si Si51 1 0.3601 0.3162 0.9129 1 Si Si52 1 0.3694 0.6463 0.2500 1 Si Si53 1 0.6304 0.6459 0.7494 1 Si Si54 1 0.6376 0.3148 0.4132 1 Si Si55 1 0.6393 0.9800 0.0818 1 Si Si56 1 0.7045 0.3336 0.0801 1 Si Si57 1 0.7054 0.0022 0.7468 1 Si Si58 1 0.7953 0.8331 0.5813 1 Si Si59 1 0.7957 0.5021 0.2457 1 Si Si60 1 0.8579 0.4800 0.5818 1 Si Si61 1 0.8611 0.8151 0.9138 1 Si Si62 1 0.8646 0.1471 0.2478 1 Ge Ge63 1 0.0310 0.6755 0.0205 1 Ge Ge64 1 0.0321 0.3397 0.6862 1 Ge Ge65 1 0.0333 0.0053 0.3506 1 Ge Ge66 1 0.4641 0.1755 0.5195 1 Ge Ge67 1 0.4673 0.8409 0.1870 1 Ge Ge68 1 0.4704 0.5013 0.8507 1 Ge Ge69 1 0.5128 0.1787 0.0222 1 Ge Ge70 1 0.5326 0.5016 0.3474 1 Ge Ge71 1 0.5343 0.8393 0.6866 1 Ge Ge72 1 0.9641 0.3394 0.1856 1 Ge Ge73 1 0.9685 0.0016 0.8507 1 Ge Ge74 1 0.9823 0.6766 0.5211 1 S S75 1 0.1543 0.8547 0.7521 1 S S76 1 0.1549 0.5239 0.4189 1 S S77 1 0.1554 0.1915 0.0833 1 S S78 1 0.2927 0.6635 0.9165 1 S S79 1 0.3417 0.0213 0.9185 1 S S80 1 0.3450 0.6909 0.5848 1 S S81 1 0.3485 0.3564 0.2523 1 S S82 1 0.6487 0.6913 0.0841 1 S S83 1 0.6549 0.3545 0.7520 1 S S84 1 0.6550 0.0203 0.4194 1 S S85 1 0.7086 0.6625 0.4176 1 S S86 1 0.7919 0.1634 0.9176 1 S S87 1 0.8404 0.5213 0.9179 1 S S88 1 0.8427 0.8569 0.2517 1 S S89 1 0.8471 0.1919 0.5843 1 O O90 1 0.0461 0.5776 0.0720 1 O O91 1 0.0504 0.2448 0.7417 1 O O92 1 0.0542 0.4341 0.1440 1 O O93 1 0.0548 0.9125 0.4077 1 O O94 1 0.0556 0.0925 0.8102 1 O O95 1 0.0607 0.7619 0.4749 1 O O96 1 0.0838 0.8928 0.6968 1 O O97 1 0.0868 0.1019 0.0871 1 O O98 1 0.0883 0.4350 0.4196 1 O O99 1 0.0890 0.7662 0.7577 1 O O100 1 0.0896 0.5812 0.7546 1 O O101 1 0.0911 0.2306 0.0275 1 O O102 1 0.0945 0.2490 0.4204 1 O O103 1 0.0946 0.5661 0.3634 1 O O104 1 0.0956 0.9142 0.0861 1 O O105 1 0.1007 0.7429 0.0782 1 O O106 1 0.1036 0.4089 0.7453 1 O O107 1 0.1041 0.0754 0.4109 1 O O108 1 0.1082 0.7601 0.3548 1 O O109 1 0.1116 0.4231 0.0256 1 O O110 1 0.1165 0.5721 0.4729 1 O O111 1 0.1179 0.0877 0.6914 1 O O112 1 0.1239 0.9090 0.8040 1 O O113 1 0.1265 0.2407 0.1361 1 O O114 1 0.1781 0.0154 0.9148 1 O O115 1 0.1807 0.6770 0.5803 1 O O116 1 0.1828 0.3270 0.9192 1 O O117 1 0.1852 1.0000 0.5887 1 O O118 1 0.1857 0.3507 0.2480 1 O O119 1 0.1898 0.6628 0.2578 1 O O120 1 0.1931 0.3446 0.5219 1 O O121 1 0.1938 0.3128 0.6429 1 O O122 1 0.1952 0.9789 0.3089 1 O O123 1 0.1964 0.6739 0.8636 1 O O124 1 0.1984 0.0080 0.1876 1 O O125 1 0.2017 0.6465 0.9736 1 O O126 1 0.2997 0.8148 0.1471 1 O O127 1 0.2999 0.1437 0.4800 1 O O128 1 0.3002 0.5116 0.6863 1 O O129 1 0.3093 0.1621 0.7576 1 O O130 1 0.3130 0.4768 0.8060 1 O O131 1 0.3147 0.4984 0.0891 1 O O132 1 0.3161 0.8307 0.4205 1 O O133 1 0.3175 0.8499 0.7464 1 O O134 1 0.3179 0.5137 0.4168 1 O O135 1 0.3199 0.8476 0.0271 1 O O136 1 0.3204 0.1818 0.3624 1 O O137 1 0.3208 0.1772 0.0783 1 O O138 1 0.3750 0.7416 0.6373 1 O O139 1 0.3774 0.4082 0.3068 1 O O140 1 0.3799 0.0702 0.9720 1 O O141 1 0.3811 0.5813 0.1968 1 O O142 1 0.3846 0.5815 0.9137 1 O O143 1 0.3862 0.9269 0.5217 1 O O144 1 0.3869 0.7398 0.9210 1 O O145 1 0.3927 0.2404 0.5797 1 O O146 1 0.3939 0.9067 0.2466 1 O O147 1 0.3972 0.2649 0.8534 1 O O148 1 0.3974 0.4193 0.5861 1 O O149 1 0.4033 0.0639 0.8626 1 O O150 1 0.4044 0.0840 0.2539 1 O O151 1 0.4066 0.7302 0.5288 1 O O152 1 0.4102 0.9334 0.9197 1 O O153 1 0.4168 0.3982 0.1983 1 O O154 1 0.4170 0.6029 0.5885 1 O O155 1 0.4190 0.2694 0.2562 1 O O156 1 0.4414 0.2634 0.9734 1 O O157 1 0.4438 0.5957 0.3134 1 O O158 1 0.4444 0.9302 0.6423 1 O O159 1 0.4466 0.4152 0.9084 1 O O160 1 0.4513 0.7435 0.2420 1 O O161 1 0.4529 0.0770 0.5754 1 O O162 1 0.5464 0.2649 0.4731 1 O O163 1 0.5474 0.4139 0.4074 1 O O164 1 0.5493 0.0772 0.0713 1 O O165 1 0.5494 0.7448 0.7421 1 O O166 1 0.5500 0.9327 0.1415 1 O O167 1 0.5556 0.5930 0.8101 1 O O168 1 0.5838 0.9328 0.4214 1 O O169 1 0.5843 0.3926 0.6966 1 O O170 1 0.5863 0.6028 0.0881 1 O O171 1 0.5882 0.0640 0.3657 1 O O172 1 0.5899 0.0813 0.7548 1 O O173 1 0.5901 0.2660 0.7576 1 O O174 1 0.5904 0.7306 0.0276 1 O O175 1 0.6030 0.9093 0.7452 1 O O176 1 0.6039 0.4191 0.0857 1 O O177 1 0.6073 0.2398 0.0781 1 O O178 1 0.6099 0.7388 0.4212 1 O O179 1 0.6151 0.2603 0.3550 1 O O180 1 0.6175 0.5884 0.6913 1 O O181 1 0.6181 0.5801 0.4150 1 O O182 1 0.6198 0.7444 0.1363 1 O O183 1 0.6240 0.0701 0.4737 1 O O184 1 0.6249 0.4090 0.8038 1 O O185 1 0.6261 0.9179 0.0269 1 O O186 1 0.6766 0.5160 0.9141 1 O O187 1 0.6808 0.8479 0.2472 1 O O188 1 0.6809 0.8425 0.5267 1 O O189 1 0.6842 0.5029 0.5889 1 O O190 1 0.6842 0.8263 0.9201 1 O O191 1 0.6846 0.1787 0.5804 1 O O192 1 0.6891 0.1676 0.2558 1 O O193 1 0.6922 0.4756 0.3068 1 O O194 1 0.6943 0.1729 0.8650 1 O O195 1 0.6969 0.5113 0.1864 1 O O196 1 0.6982 0.8103 0.6452 1 O O197 1 0.7041 0.1481 0.9753 1 O O198 1 0.7957 0.6485 0.4763 1 O O199 1 0.8010 0.0111 0.6863 1 O O200 1 0.8018 0.3103 0.1443 1 O O201 1 0.8055 0.6738 0.3658 1 O O202 1 0.8093 0.6627 0.7574 1 O O203 1 0.8122 0.9760 0.8061 1 O O204 1 0.8135 0.3245 0.4224 1 O O205 1 0.8154 0.9982 0.0895 1 O O206 1 0.8159 0.6825 0.0809 1 O O207 1 0.8176 0.0135 0.4147 1 O O208 1 0.8182 0.3497 0.7462 1 O O209 1 0.8191 0.3415 0.0257 1 O O210 1 0.8798 0.5704 0.9708 1 O O211 1 0.8801 0.9097 0.3029 1 O O212 1 0.8807 0.2439 0.6364 1 O O213 1 0.8844 0.0807 0.9141 1 O O214 1 0.8873 0.4226 0.5263 1 O O215 1 0.8888 0.2390 0.9203 1 O O216 1 0.8902 0.0933 0.1889 1 O O217 1 0.8928 0.7402 0.5780 1 O O218 1 0.8955 0.9188 0.5859 1 O O219 1 0.8973 0.4090 0.2452 1 O O220 1 0.8988 0.7635 0.8548 1 O O221 1 0.9030 0.5633 0.8617 1 O O222 1 0.9075 0.4329 0.9189 1 O O223 1 0.9091 0.8933 0.1944 1 O O224 1 0.9097 0.2297 0.5276 1 O O225 1 0.9109 0.5805 0.2546 1 O O226 1 0.9132 0.7683 0.2571 1 O O227 1 0.9198 0.1038 0.5888 1 O O228 1 0.9362 0.0960 0.3110 1 O O229 1 0.9405 0.7633 0.9762 1 O O230 1 0.9432 0.4346 0.6444 1 O O231 1 0.9475 0.9145 0.9088 1 O O232 1 0.9501 0.5782 0.5730 1 O O233 1 0.9520 0.2455 0.2417 1 ]
agm002828926
AuFe2La
data_[La4Fe8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.5009] _cell_length_b [4.5009] _cell_length_c [18.2850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LaFe2Au] _chemical_formula_sum '[La4 Fe8 Au4]' _cell_volume [370.4135] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Fe Fe1 8 0.0000 0.2500 0.1250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
agm003829787
CuSe2Sr
data_[Sr1Cu1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6422] _cell_length_b [3.6422] _cell_length_c [6.8311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCuSe2] _chemical_formula_sum '[Sr1 Cu1 Se2]' _cell_volume [90.6185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.0000 0.2751 1 ]
agm002787410
AlClCo2
data_[Al4Co8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.9984] _cell_length_b [3.9984] _cell_length_c [14.7076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCo2Cl] _chemical_formula_sum '[Al4 Co8 Cl4]' _cell_volume [235.1360] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Co Co1 8 0.1958 0.2500 0.1250 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
agm004223487
Ru2TlW
data_[Tl2Ru4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0836] _cell_length_b [7.0638] _cell_length_c [3.0402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlRu2W] _chemical_formula_sum '[Tl2 Ru4 W2]' _cell_volume [130.6473] _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 0.5000 1 Ru Ru1 4 0.2500 0.2500 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
oqmd-4081563
AsOTlU
data_[U2Tl2As2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1800] _cell_length_b [4.1800] _cell_length_c [9.5434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UTlAsO] _chemical_formula_sum '[U2 Tl2 As2 O2]' _cell_volume [166.7476] _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 [ U U0 2 0.0000 0.5000 0.1168 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 As As2 2 0.0000 0.5000 0.7221 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm004021691
AlCaPt
data_[Ca2Al2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3606] _cell_length_b [3.3606] _cell_length_c [10.8198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaAlPt] _chemical_formula_sum '[Ca2 Al2 Pt2]' _cell_volume [122.1917] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.6721 1 Al Al1 2 0.0000 0.0000 0.9603 1 Pt Pt2 2 0.0000 0.0000 0.3653 1 ]
agm005959135
Hg2PaS2
data_[Pa3Hg6S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0524] _cell_length_b [4.0524] _cell_length_c [36.1098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa(HgS)2] _chemical_formula_sum '[Pa3 Hg6 S6]' _cell_volume [513.5393] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 0.0000 0.0000 0.0000 1 Hg Hg1 6 0.0000 0.0000 0.1311 1 S S2 6 0.0000 0.0000 0.3719 1 ]
agm005866427
Ga3Nb12Sn
data_[Nb12Ga3Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [5.2411] _cell_length_b [5.2470] _cell_length_c [10.4261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Nb12Ga3Sn] _chemical_formula_sum '[Nb12 Ga3 Sn1]' _cell_volume [286.7164] _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 [ Nb Nb0 4 0.0000 0.2534 0.2433 1 Nb Nb1 2 0.2442 0.5000 0.0000 1 Nb Nb2 2 0.2562 0.5000 0.5000 1 Nb Nb3 2 0.5000 0.0000 0.1228 1 Nb Nb4 2 0.5000 0.0000 0.3703 1 Ga Ga5 2 0.5000 0.5000 0.2513 1 Ga Ga6 1 0.0000 0.0000 0.0000 1 Sn Sn7 1 0.0000 0.0000 0.5000 1 ]
agm001572872
ClMo2SnTc
data_[Tc1Sn1Mo2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3395] _cell_length_b [4.3395] _cell_length_c [5.1851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcSnMo2Cl] _chemical_formula_sum '[Tc1 Sn1 Mo2 Cl1]' _cell_volume [97.6417] _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 [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
oqmd-8944726
Rh2Sc3Si3
data_[Sc12Si12Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0309] _cell_length_b [10.2623] _cell_length_c [13.0353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sc3Si3Rh2] _chemical_formula_sum '[Sc12 Si12 Rh8]' _cell_volume [539.2277] _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 8 0.0000 0.4244 0.1152 1 Sc Sc1 4 0.0000 0.1501 0.2500 1 Si Si2 8 0.0000 0.1058 0.0409 1 Si Si3 4 0.0000 0.1555 0.7500 1 Rh Rh4 8 0.0000 0.2841 0.5848 1 ]
oqmd-5361385
ErLiO2
data_[Li3Er3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3074] _cell_length_b [3.3074] _cell_length_c [14.8835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiErO2] _chemical_formula_sum '[Li3 Er3 O6]' _cell_volume [140.9957] _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 3 -0.0000 -0.0000 0.5000 1 Er Er1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.2538 1 ]
agm004523113
Ni4P3RuTb2
data_[Tb2Ni4P3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8397] _cell_length_b [3.8397] _cell_length_c [9.9217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2Ni4P3Ru] _chemical_formula_sum '[Tb2 Ni4 P3 Ru1]' _cell_volume [146.2777] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.7563 1 Ni Ni1 2 0.0000 0.5000 0.3496 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Ni Ni3 1 0.5000 0.5000 0.0000 1 P P4 2 0.0000 0.5000 0.1268 1 P P5 1 0.0000 0.0000 0.5000 1 Ru Ru6 1 0.5000 0.5000 0.5000 1 ]
agm005448189
AuFeZr4
data_[Zr16Fe4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9587] _cell_length_b [7.9587] _cell_length_c [7.9587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr4FeAu] _chemical_formula_sum '[Zr16 Fe4 Au4]' _cell_volume [504.1177] _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 16 0.1254 0.1254 0.6254 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
agm006034311
Ho5LaRu4
data_[La1Ho5Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3965] _cell_length_b [3.3965] _cell_length_c [19.4977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaHo5Ru4] _chemical_formula_sum '[La1 Ho5 Ru4]' _cell_volume [224.9282] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Ho Ho1 2 0.5000 0.5000 0.1553 1 Ho Ho2 2 0.5000 0.5000 0.3274 1 Ho Ho3 1 0.5000 0.5000 0.5000 1 Ru Ru4 2 0.0000 0.0000 0.2354 1 Ru Ru5 2 0.0000 0.0000 0.4130 1 ]
agm2000047417
PV
data_[V3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [4.5995] _cell_length_b [4.5995] _cell_length_c [17.0078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [VP] _chemical_formula_sum '[V3 P3]' _cell_volume [311.6002] _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 [ V V0 2 0.3333 0.6667 0.4448 1 V V1 1 0.0000 0.0000 0.4391 1 P P2 3 0.0000 0.6855 0.5571 1 ]
agm003311992
Ca2Hg2Pm3
data_[Ca4Pm6Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0232] _cell_length_b [4.7308] _cell_length_c [8.6783] _cell_angle_alpha [90.0000] _cell_angle_beta [112.5694] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Pm3Hg2] _chemical_formula_sum '[Ca4 Pm6 Hg4]' _cell_volume [455.8103] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1458 0.0000 0.7975 1 Pm Pm1 4 0.1263 0.5000 0.4525 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Hg Hg3 4 0.1567 0.0000 0.2056 1 ]
agm003938295
ClTc2Y
data_[Y1Tc2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1517] _cell_length_b [4.7525] _cell_length_c [5.5245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YTc2Cl] _chemical_formula_sum '[Y1 Tc2 Cl1]' _cell_volume [82.7496] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.0000 1 Tc Tc1 2 0.0000 0.0000 0.1973 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
oqmd-7857382
Ga2Ru
data_[Ga8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8937] _cell_length_b [5.8937] _cell_length_c [5.8937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ga2Ru] _chemical_formula_sum '[Ga8 Ru4]' _cell_volume [204.7261] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 8 0.2500 0.2500 0.2500 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 ]
oqmd-6093174
In2La3Mg3Pt
data_[La3Mg3In2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6594] _cell_length_b [7.6594] _cell_length_c [4.7729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [La3Mg3In2Pt] _chemical_formula_sum '[La3 Mg3 In2 Pt1]' _cell_volume [242.4900] _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 3 0.0000 0.3937 0.0000 1 Mg Mg1 3 0.0000 0.7725 0.5000 1 In In2 2 0.3333 0.6667 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm005126868
ClHo2N
data_[Ho6N3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5207] _cell_length_b [3.5207] _cell_length_c [20.3376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ho2NCl] _chemical_formula_sum '[Ho6 N3 Cl3]' _cell_volume [218.3166] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.0609 1 Ho Ho1 3 0.0000 0.0000 0.2699 1 N N2 3 0.0000 0.0000 0.6712 1 Cl Cl3 3 0.0000 0.0000 0.4980 1 ]
agm005694739
Er3Tm5Y4
data_[Y4Er3Tm5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0933] _cell_length_b [7.0516] _cell_length_c [8.6168] _cell_angle_alpha [89.9402] _cell_angle_beta [89.9511] _cell_angle_gamma [89.9623] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Y4Er3Tm5] _chemical_formula_sum '[Y4 Er3 Tm5]' _cell_volume [370.2404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.1678 0.9995 0.8319 1 Y Y1 2 0.3336 0.7485 0.1675 1 Er Er2 2 0.3323 0.2513 0.1681 1 Er Er3 1 0.5000 0.5000 0.5000 1 Tm Tm4 2 0.0013 0.2511 0.4995 1 Tm Tm5 2 0.1661 0.5003 0.8323 1 Tm Tm6 1 0.5000 0.0000 0.5000 1 ]
agm004358536
AgK2Pt
data_[K4Ag2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.4388] _cell_length_b [3.0331] _cell_length_c [5.9778] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0934] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [K2AgPt] _chemical_formula_sum '[K4 Ag2 Pt2]' _cell_volume [217.7515] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.2843 0.5000 0.3279 1 K K1 2 0.4780 0.5000 0.9428 1 Ag Ag2 2 0.2012 0.0000 0.7626 1 Pt Pt3 2 0.0365 0.5000 0.4666 1 ]
agm004964251
O6Rb2ReTb
data_[Rb8Tb4Re4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4424] _cell_length_b [8.4424] _cell_length_c [8.4424] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TbReO6] _chemical_formula_sum '[Rb8 Tb4 Re4 O24]' _cell_volume [601.7310] _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 Tb Tb1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2264 1 ]
agm002355255
ErRhSe3Tl
data_[Er4Tl4Rh4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0161] _cell_length_b [15.5889] _cell_length_c [10.1076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErTlRhSe3] _chemical_formula_sum '[Er4 Tl4 Rh4 Se12]' _cell_volume [632.7980] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.2404 0.2500 1 Rh Rh2 4 0.0000 0.4943 0.7500 1 Se Se3 8 0.0000 0.3819 0.5790 1 Se Se4 4 0.0000 0.0885 0.7500 1 ]
agm005241428
Cs3O14Ta5
data_[Cs12Ta20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.5352] _cell_length_b [26.7012] _cell_length_c [7.4915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Cs3Ta5O14] _chemical_formula_sum '[Cs12 Ta20 O56]' _cell_volume [1507.2808] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1753 0.2912 0.0000 1 Cs Cs1 4 0.1754 0.3791 0.5000 1 Cs Cs2 4 0.2453 0.0247 0.5000 1 Ta Ta3 8 0.1719 0.1524 0.2540 1 Ta Ta4 4 0.0661 0.5544 0.0000 1 Ta Ta5 4 0.0796 0.9429 0.0000 1 Ta Ta6 4 0.0862 0.7534 0.5000 1 O O7 8 0.0195 0.9090 0.2069 1 O O8 8 0.0309 0.8029 0.3142 1 O O9 8 0.1512 0.7007 0.3086 1 O O10 8 0.1544 0.5976 0.1894 1 O O11 4 0.0000 0.5000 0.1748 1 O O12 4 0.1451 0.1692 0.0000 1 O O13 4 0.1580 0.2720 0.5000 1 O O14 4 0.1598 0.0155 0.0000 1 O O15 4 0.1647 0.1265 0.5000 1 O O16 4 0.1734 0.4202 0.0000 1 ]
agm003885192
Co2MnW
data_[Mn1Co2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.5977] _cell_length_b [3.6012] _cell_length_c [5.1404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnCo2W] _chemical_formula_sum '[Mn1 Co2 W1]' _cell_volume [48.0863] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.0000 1 Co Co1 2 0.0000 0.0000 0.2346 1 W W2 1 0.5000 0.5000 0.5000 1 ]
oqmd-7915416
CuErSe2
data_[Er4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9138] _cell_length_b [5.9138] _cell_length_c [12.1748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ErCuSe2] _chemical_formula_sum '[Er4 Cu4 Se8]' _cell_volume [425.7898] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.2141 0.7500 0.1250 1 ]
agm005129944
CuEr2Ge2Rh5
data_[Er4Cu2Ge4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.6981] _cell_length_b [9.6981] _cell_length_c [3.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Er2CuGe2Rh5] _chemical_formula_sum '[Er4 Cu2 Ge4 Rh10]' _cell_volume [331.2997] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.1721 0.3279 0.0000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1283 0.6283 0.0000 1 Rh Rh3 8 0.0654 0.7969 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
agm004905327
AcCr2O8Re
data_[Ac2Cr4Re2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.4087] _cell_length_b [6.4675] _cell_length_c [6.9062] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5459] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcCr2ReO8] _chemical_formula_sum '[Ac2 Cr4 Re2 O16]' _cell_volume [327.2377] _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 0.5000 1 Cr Cr1 4 0.0397 0.5000 0.7280 1 Re Re2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0053 0.2058 0.7997 1 O O4 4 0.1646 0.5000 0.5001 1 O O5 4 0.2468 0.5000 0.9477 1 ]
agm005625084
Al2Au3Cu7
data_[Al2Cu7Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3223] _cell_length_b [2.8019] _cell_length_c [14.2345] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6241] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Al2Cu7Au3] _chemical_formula_sum '[Al2 Cu7 Au3]' _cell_volume [172.2070] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.2819 0.5000 0.7098 1 Cu Cu1 2 0.1947 0.5000 0.1730 1 Cu Cu2 2 0.2560 0.5000 0.5396 1 Cu Cu3 2 0.3045 0.0000 0.8501 1 Cu Cu4 1 0.0000 0.0000 0.0000 1 Au Au5 2 0.2303 0.0000 0.3676 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
agm004287419
Mo2RhY
data_[Y2Mo4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.3534] _cell_length_b [9.7107] _cell_length_c [2.8709] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7017] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YMo2Rh] _chemical_formula_sum '[Y2 Mo4 Rh2]' _cell_volume [141.3639] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.5000 1 Mo Mo1 4 0.2500 0.2500 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
agm004568490
Dy2Pd4Tm2Zn
data_[Dy4Tm4Zn2Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.8021] _cell_length_b [6.8021] _cell_length_c [8.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy2Tm2ZnPd4] _chemical_formula_sum '[Dy4 Tm4 Zn2 Pd8]' _cell_volume [391.7788] _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 4 0.0000 0.0000 0.3114 1 Tm Tm1 4 0.0000 0.5000 0.2500 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.2417 0.2417 0.5000 1 ]
agm001114469
Cr2GeRe
data_[Cr2Re1Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0639] _cell_length_b [3.0639] _cell_length_c [5.6022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2ReGe] _chemical_formula_sum '[Cr2 Re1 Ge1]' _cell_volume [52.5918] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.2569 1 Re Re1 1 0.5000 0.5000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 ]
agm003692354
Cl12SbTl6
data_[Tl18Sb3Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [13.7467] _cell_length_b [13.7467] _cell_length_c [12.9247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tl6SbCl12] _chemical_formula_sum '[Tl18 Sb3 Cl36]' _cell_volume [2115.1793] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 18 0.0266 0.2414 0.6284 1 Sb Sb1 3 0.0000 0.0000 0.0000 1 Cl Cl2 18 0.0264 0.2185 0.3937 1 Cl Cl3 18 0.0498 0.1626 0.8925 1 ]
agm002220696
EuK2Mg
data_[K8Eu4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2305] _cell_length_b [9.2305] _cell_length_c [9.2305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2EuMg] _chemical_formula_sum '[K8 Eu4 Mg4]' _cell_volume [786.4656] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Eu Eu1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
agm002750852
TaW2Y
data_[Y4Ta4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7040] _cell_length_b [6.7040] _cell_length_c [6.7040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YTaW2] _chemical_formula_sum '[Y4 Ta4 W8]' _cell_volume [301.2970] _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 Ta Ta1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2500 0.2500 0.2500 1 ]
agm004394258
Al2CuSb
data_[Al2Cu1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9319] _cell_length_b [3.9319] _cell_length_c [4.7818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2CuSb] _chemical_formula_sum '[Al2 Cu1 Sb1]' _cell_volume [73.9252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
agm005078383
AlMnO6Te
data_[Mn2Al2Te2O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.0139] _cell_length_b [5.0139] _cell_length_c [8.9136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [MnAlTeO6] _chemical_formula_sum '[Mn2 Al2 Te2 O12]' _cell_volume [194.0614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Al Al1 2 0.3333 0.6667 0.2500 1 Te Te2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0048 0.3535 0.1334 1 ]
agm001296151
AgLuPtY
data_[Y4Lu4Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0396] _cell_length_b [7.0396] _cell_length_c [7.0396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YLuAgPt] _chemical_formula_sum '[Y4 Lu4 Ag4 Pt4]' _cell_volume [348.8578] _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 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm004699364
Pa3PmTe8Tl3
data_[Pm3Pa9Tl9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.7317] _cell_length_b [8.7317] _cell_length_c [25.2820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmPa3Tl3Te8] _chemical_formula_sum '[Pm3 Pa9 Tl9 Te24]' _cell_volume [1669.3233] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 -0.0000 -0.0000 0.0000 1 Pa Pa1 9 0.0000 0.5000 0.0000 1 Tl Tl2 9 0.0000 0.5000 0.5000 1 Te Te3 18 0.0083 0.5041 0.2602 1 Te Te4 6 0.0000 0.0000 0.2603 1 ]
agm003622836
ErPdSc2
data_[Er4Sc8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5816] _cell_length_b [11.7154] _cell_length_c [8.8460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErSc2Pd] _chemical_formula_sum '[Er4 Sc8 Pd4]' _cell_volume [371.1783] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0593 0.7500 1 Sc Sc1 8 0.0000 0.3649 0.5593 1 Pd Pd2 4 0.0000 0.2385 0.2500 1 ]
agm004050186
PPtSi2
data_[Si4P2Pt2] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7102] _cell_length_b [4.6912] _cell_length_c [9.3771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Si2PPt] _chemical_formula_sum '[Si4 P2 Pt2]' _cell_volume [119.2232] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.0000 0.0000 0.2549 1 P P1 2 0.0000 0.5000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
agm003365908
Co5Ga4Mg2
data_[Mg8Ga16Co20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.1313] _cell_length_b [8.6668] _cell_length_c [15.0218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Mg2Ga4Co5] _chemical_formula_sum '[Mg8 Ga16 Co20]' _cell_volume [668.0496] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.1041 1 Ga Ga1 16 0.0000 0.1620 0.3702 1 Co Co2 8 0.2500 0.2500 0.0000 1 Co Co3 8 0.2500 0.2500 0.2500 1 Co Co4 4 0.0000 0.0000 0.5000 1 ]