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agm003716325
Hg3SrZn
data_[Sr2Zn2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.7503] _cell_length_b [4.7503] _cell_length_c [11.6183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrZnHg3] _chemical_formula_sum '[Sr2 Zn2 Hg6]' _cell_volume [262.1715] _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 0.0177 1 Zn Zn1 2 0.0000 0.0000 0.6427 1 Hg Hg2 4 0.0000 0.5000 0.2562 1 Hg Hg3 2 0.0000 0.0000 0.4175 1 ]
agm001423976
BCLa2Pt
data_[La2B1Pt1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5496] _cell_length_b [5.5496] _cell_length_c [3.9904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2BPtC] _chemical_formula_sum '[La2 B1 Pt1 C1]' _cell_volume [122.8963] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 B B1 1 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
agm004497443
F12MgRb2V3
data_[Rb6Mg3V9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4606] _cell_length_b [7.4606] _cell_length_c [18.2440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2MgV3F12] _chemical_formula_sum '[Rb6 Mg3 V9 F36]' _cell_volume [879.4268] _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 [ Rb Rb0 6 0.0000 0.0000 0.3652 1 Mg Mg1 3 0.0000 0.0000 0.0000 1 V V2 9 0.0000 0.5000 0.5000 1 F F3 18 0.0735 0.5368 0.8593 1 F F4 18 0.0748 0.5374 0.6063 1 ]
agm001290437
AcClGePm
data_[Ac4Pm4Ge4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5099] _cell_length_b [7.5099] _cell_length_c [7.5099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPmGeCl] _chemical_formula_sum '[Ac4 Pm4 Ge4 Cl4]' _cell_volume [423.5423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.2500 0.2500 0.7500 1 ]
agm002420722
Be3KNa
data_[K1Na1Be3] 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 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1056] _cell_length_b [5.1056] _cell_length_c [5.1056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNaBe3] _chemical_formula_sum '[K1 Na1 Be3]' _cell_volume [133.0906] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.0000 1 Be Be2 3 0.0000 0.0000 0.5000 1 ]
agm003109009
AgNSr
data_[Sr4Ag4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8609] _cell_length_b [3.5277] _cell_length_c [9.9510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrAgN] _chemical_formula_sum '[Sr4 Ag4 N4]' _cell_volume [240.8457] _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 0.0647 0.7500 0.1552 1 Ag Ag1 4 0.1370 0.7500 0.4607 1 N N2 4 0.1819 0.7500 0.8970 1 ]
agm005086530
AgCuF6Zr
data_[Zr2Cu2Ag2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.7211] _cell_length_b [5.7211] _cell_length_c [10.2954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [ZrCuAgF6] _chemical_formula_sum '[Zr2 Cu2 Ag2 F12]' _cell_volume [291.8295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3333 0.6667 0.7500 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0289 0.3753 0.6390 1 ]
agm004045396
Ba2HgPb
data_[Ba4Hg2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1761] _cell_length_b [4.3545] _cell_length_c [8.2087] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5079] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2HgPb] _chemical_formula_sum '[Ba4 Hg2 Pb2]' _cell_volume [353.6820] _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 0.2481 0.0000 0.2439 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 ]
agm002817504
Co2OsTl
data_[Tl4Co8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9422] _cell_length_b [6.9422] _cell_length_c [5.4589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TlCo2Os] _chemical_formula_sum '[Tl4 Co8 Os4]' _cell_volume [263.0878] _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 [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Co Co1 8 0.2044 0.2500 0.6250 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
agm003687307
Ce12GeRh6
data_[Ce36Ge3Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.1102] _cell_length_b [12.1102] _cell_length_c [12.2435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce12GeRh6] _chemical_formula_sum '[Ce36 Ge3 Rh18]' _cell_volume [1555.0340] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 18 0.0185 0.2021 0.3900 1 Ce Ce1 18 0.0637 0.2225 0.8719 1 Ge Ge2 3 0.0000 0.0000 0.0000 1 Rh Rh3 18 0.0333 0.2702 0.6347 1 ]
agm006108611
AsBr5Pu4
data_[Pu8As2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1477] _cell_length_b [4.1009] _cell_length_c [8.4674] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6433] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu4AsBr5] _chemical_formula_sum '[Pu8 As2 Br10]' _cell_volume [617.1934] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0020 0.0000 0.2390 1 Pu Pu1 4 0.1624 0.5000 0.0681 1 As As2 2 0.0000 0.5000 0.0000 1 Br Br3 4 0.1682 0.0000 0.8137 1 Br Br4 4 0.1685 0.0000 0.3250 1 Br Br5 2 0.0000 0.5000 0.5000 1 ]
agm001239334
AuDyNd
data_[Nd4Dy4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1518] _cell_length_b [7.1518] _cell_length_c [7.1518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdDyAu] _chemical_formula_sum '[Nd4 Dy4 Au4]' _cell_volume [365.7965] _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 0.5000 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.2500 1 ]
mp-1186260
AuNd3
data_[Nd6Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.0593] _cell_length_b [7.0593] _cell_length_c [5.3606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Nd3Au] _chemical_formula_sum '[Nd6 Au2]' _cell_volume [231.3523] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.1768 0.3537 0.2500 1 Au Au1 2 0.3333 0.6667 0.7500 1 ]
agm004243395
Ba2LaPb
data_[Ba6La3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0948] _cell_length_b [4.0948] _cell_length_c [37.2726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2LaPb] _chemical_formula_sum '[Ba6 La3 Pb3]' _cell_volume [541.2407] _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 [ Ba Ba0 6 0.0000 0.0000 0.2406 1 La La1 3 0.0000 0.0000 0.0000 1 Pb Pb2 3 -0.0000 -0.0000 0.5000 1 ]
agm004331503
KY3
data_[K2Y6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7517] _cell_length_b [6.2692] _cell_length_c [12.4044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KY3] _chemical_formula_sum '[K2 Y6]' _cell_volume [291.7566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.5000 0.2367 1 Y Y2 2 0.0000 0.0000 0.5000 1 ]
agm005017389
LaPt2TiZn
data_[La2Ti2Zn2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0748] _cell_length_b [4.0748] _cell_length_c [12.1127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [LaTiZnPt2] _chemical_formula_sum '[La2 Ti2 Zn2 Pt4]' _cell_volume [201.1214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Ti Ti1 2 0.0000 0.5000 0.7500 1 Zn Zn2 2 0.0000 0.5000 0.2500 1 Pt Pt3 4 0.0000 0.0000 0.3864 1 ]
agm004844204
Ac4I2PPb
data_[Ac4P1Pb1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.1681] _cell_length_b [4.6381] _cell_length_c [8.4679] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4032] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4PPbI2] _chemical_formula_sum '[Ac4 P1 Pb1 I2]' _cell_volume [304.3919] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2633 0.5000 0.2114 1 Ac Ac1 2 0.2867 0.0000 0.7991 1 P P2 1 0.5000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 I I4 1 0.0000 0.5000 0.5000 1 I I5 1 0.5000 0.0000 0.5000 1 ]
agm003292519
La4Se5
data_[La8Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9146] _cell_length_b [8.9967] _cell_length_c [14.5323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La4Se5] _chemical_formula_sum '[La8 Se10]' _cell_volume [511.8105] _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 8 0.0000 0.2900 0.3699 1 Se Se1 4 0.0000 0.0000 0.2496 1 Se Se2 4 0.0000 0.3510 0.0000 1 Se Se3 2 0.0000 0.0000 0.0000 1 ]
agm004339865
OsPbTl2
data_[Tl4Os2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9519] _cell_length_b [10.3984] _cell_length_c [3.5337] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tl2OsPb] _chemical_formula_sum '[Tl4 Os2 Pb2]' _cell_volume [190.2382] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.0000 1 Os Os1 2 0.0000 0.0000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.5000 1 ]
oqmd-2626257
BiCdCuRe
data_[Cd4Cu4Re4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6798] _cell_length_b [6.6798] _cell_length_c [6.6798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdCuReBi] _chemical_formula_sum '[Cd4 Cu4 Re4 Bi4]' _cell_volume [298.0511] _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 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Re Re2 4 0.2500 0.2500 0.7500 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]
agm001298500
AgLiPtTl
data_[Li4Tl4Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 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 [6.5672] _cell_length_b [6.5672] _cell_length_c [6.5672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTlAgPt] _chemical_formula_sum '[Li4 Tl4 Ag4 Pt4]' _cell_volume [283.2362] _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 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
oqmd-2640550
AuFeGePd
data_[Fe4Ge4Pd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2944] _cell_length_b [6.2944] _cell_length_c [6.2944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeGePdAu] _chemical_formula_sum '[Fe4 Ge4 Pd4 Au4]' _cell_volume [249.3801] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
mp-1203093
Ca7O40Si16
data_[Ca7Si16O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.8296] _cell_length_b [9.8439] _cell_length_c [12.5523] _cell_angle_alpha [71.4386] _cell_angle_beta [83.9156] _cell_angle_gamma [60.0761] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ca7(Si2O5)8] _chemical_formula_sum '[Ca7 Si16 O40]' _cell_volume [995.8437] _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 2 0.1416 0.2845 0.4977 1 Ca Ca1 2 0.2909 0.5600 0.5180 1 Ca Ca2 2 0.4348 0.8541 0.5006 1 Ca Ca3 1 0.0000 0.0000 0.5000 1 Si Si4 2 0.0938 0.3752 0.7326 1 Si Si5 2 0.1577 0.0989 0.2708 1 Si Si6 2 0.2181 0.7637 0.7335 1 Si Si7 2 0.2713 0.4903 0.2769 1 Si Si8 2 0.3163 0.4014 0.8683 1 Si Si9 2 0.3423 0.0047 0.7313 1 Si Si10 2 0.3500 0.2532 0.1387 1 Si Si11 2 0.3977 0.7350 0.2731 1 O O12 2 0.0276 0.8463 0.7432 1 O O13 2 0.0509 0.7843 0.4365 1 O O14 2 0.0845 0.5884 0.2392 1 O O15 2 0.0977 0.4792 0.6031 1 O O16 2 0.1554 0.4208 0.8247 1 O O17 2 0.1942 0.0782 0.4007 1 O O18 2 0.1949 0.2348 0.1788 1 O O19 2 0.2020 0.1791 0.7455 1 O O20 2 0.2544 0.7629 0.6035 1 O O21 2 0.2587 0.9258 0.2419 1 O O22 2 0.2730 0.8776 0.7651 1 O O23 2 0.3070 0.5806 0.8248 1 O O24 2 0.3114 0.3820 0.4098 1 O O25 2 0.3277 0.6259 0.2522 1 O O26 2 0.3363 0.3327 0.0038 1 O O27 2 0.3634 0.3716 0.1980 1 O O28 2 0.3886 0.0403 0.6000 1 O O29 2 0.4614 0.6670 0.4048 1 O O30 2 0.4632 0.2756 0.8130 1 O O31 2 0.4913 0.9274 0.8210 1 ]
agm005754553
Be17VY
data_[Y3Be51V3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.4841] _cell_length_b [7.4841] _cell_length_c [10.9173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [YBe17V] _chemical_formula_sum '[Y3 Be51 V3]' _cell_volume [529.5752] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.3390 1 Be Be1 18 0.0466 0.3745 0.6669 1 Be Be2 9 0.0025 0.5012 0.4986 1 Be Be3 9 0.1699 0.3399 0.4906 1 Be Be4 9 0.1706 0.3411 0.1778 1 Be Be5 3 0.0000 0.0000 0.0918 1 Be Be6 3 0.0000 0.0000 0.8983 1 V V7 3 0.0000 0.0000 0.6683 1 ]
agm2000115439
Rh3Te4
data_[Te8Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.7569] _cell_length_b [9.4122] _cell_length_c [19.8399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Te4Rh3] _chemical_formula_sum '[Te8 Rh6]' _cell_volume [888.2903] _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 [ Te Te0 4 0.0000 0.2349 0.5970 1 Te Te1 2 0.0000 0.0000 0.3780 1 Te Te2 2 0.0000 0.5000 0.4174 1 Rh Rh3 4 0.0000 0.2117 0.4618 1 Rh Rh4 2 0.0000 0.5000 0.5500 1 ]
oqmd-8893368
BeKS3Sc
data_[K4Sc4Be4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6842] _cell_length_b [14.1473] _cell_length_c [9.8978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KScBeS3] _chemical_formula_sum '[K4 Sc4 Be4 S12]' _cell_volume [515.8933] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2431 0.2500 1 Sc Sc1 4 0.0000 0.5000 0.0000 1 Be Be2 4 0.0000 0.0351 0.7500 1 S S3 8 0.0000 0.1157 0.5727 1 S S4 4 0.0000 0.4447 0.7500 1 ]
agm003617047
NpPtSi2
data_[Np8Si16Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2980] _cell_length_b [8.4382] _cell_length_c [16.0480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NpSi2Pt] _chemical_formula_sum '[Np8 Si16 Pt8]' _cell_volume [582.0184] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.2605 0.0000 1 Np Np1 4 0.0000 0.5000 0.2009 1 Si Si2 8 0.0000 0.1470 0.8010 1 Si Si3 4 0.0000 0.0000 0.4276 1 Si Si4 4 0.0000 0.5000 0.4284 1 Pt Pt5 8 0.0000 0.2539 0.6492 1 ]
agm003933412
Ag2AlZr
data_[Zr2Al2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4078] _cell_length_b [3.0005] _cell_length_c [5.4563] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [ZrAlAg2] _chemical_formula_sum '[Zr2 Al2 Ag4]' _cell_volume [150.7969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.2551 0.5000 0.2448 1 Al Al1 2 0.0068 0.5000 0.5375 1 Ag Ag2 2 0.2427 0.0000 0.7338 1 Ag Ag3 2 0.4953 0.5000 0.9839 1 ]
agm003984703
ClRu2Tc
data_[Tc2Ru4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.8124] _cell_length_b [4.9239] _cell_length_c [8.7186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TcRu2Cl] _chemical_formula_sum '[Tc2 Ru4 Cl2]' _cell_volume [120.7331] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.0000 1 Ru Ru1 4 0.0000 0.0000 0.2502 1 Cl Cl2 2 0.0000 0.5000 0.5000 1 ]
agm003559812
AuSe3Sm4
data_[Sm8Au2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.5409] _cell_length_b [11.9413] _cell_length_c [4.1275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm4AuSe3] _chemical_formula_sum '[Sm8 Au2 Se6]' _cell_volume [420.9602] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.2512 0.5000 1 Sm Sm1 4 0.2484 0.0000 0.0000 1 Au Au2 2 0.0000 0.0000 0.5000 1 Se Se3 4 0.2500 0.2500 0.0000 1 Se Se4 2 0.0000 0.5000 0.5000 1 ]
agm005630429
Ho6TbTm2
data_[Tb4Ho24Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2190] _cell_length_b [11.5628] _cell_length_c [8.9311] _cell_angle_alpha [90.0000] _cell_angle_beta [125.4523] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb(Ho3Tm)2] _chemical_formula_sum '[Tb4 Ho24 Tm8]' _cell_volume [1112.0226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.4168 0.7500 1 Ho Ho1 8 0.0819 0.1113 0.4861 1 Ho Ho2 8 0.1528 0.1503 0.9062 1 Ho Ho3 8 0.2077 0.4085 0.6333 1 Tm Tm4 8 0.1090 0.3285 0.1952 1 ]
agm003678858
Nd5Tb6Tm
data_[Tb12Nd10Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2480] _cell_length_b [10.8172] _cell_length_c [11.9243] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0321] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6Nd5Tm] _chemical_formula_sum '[Tb12 Nd10 Tm2]' _cell_volume [793.5989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2484 0.1662 0.2485 1 Tb Tb1 4 0.2500 0.0000 0.7513 1 Nd Nd2 4 0.0000 0.1666 0.5000 1 Nd Nd3 4 0.0000 0.3334 0.0000 1 Nd Nd4 2 0.0000 0.5000 0.5000 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
oqmd-9589526
NNb
data_[Nb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.1895] _cell_length_b [3.1895] _cell_length_c [6.0480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [NbN] _chemical_formula_sum '[Nb2 N2]' _cell_volume [53.2840] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.3333 0.6667 0.0132 1 N N1 2 0.3333 0.6667 0.3428 1 ]
agm005210552
CdMgSrTb
data_[Sr1Tb1Mg1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9474] _cell_length_b [3.9474] _cell_length_c [7.8665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrTbMgCd] _chemical_formula_sum '[Sr1 Tb1 Mg1 Cd1]' _cell_volume [122.5757] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.8636 1 Tb Tb1 1 0.0000 0.0000 0.3483 1 Mg Mg2 1 0.5000 0.5000 0.5748 1 Cd Cd3 1 0.5000 0.5000 0.1411 1 ]
agm001960665
AlAs2Eu
data_[Eu3Al3As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5645] _cell_length_b [3.5645] _cell_length_c [27.7450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [EuAlAs2] _chemical_formula_sum '[Eu3 Al3 As6]' _cell_volume [305.2847] _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 [ Eu Eu0 3 0.0000 0.0000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.5000 1 As As2 6 0.0000 0.0000 0.1078 1 ]
agm005930676
HN2Na2
data_[Na6H3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3804] _cell_length_b [3.3804] _cell_length_c [21.5364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2HN2] _chemical_formula_sum '[Na6 H3 N6]' _cell_volume [213.1298] _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 6 0.0000 0.0000 0.2681 1 H H1 3 0.0000 0.0000 0.0000 1 N N2 6 0.0000 0.0000 0.4727 1 ]
agm005145347
IrO5Pr2Rb
data_[Rb2Pr4Ir2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9738] _cell_length_b [6.9738] _cell_length_c [5.9154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [RbPr2IrO5] _chemical_formula_sum '[Rb2 Pr4 Ir2 O10]' _cell_volume [287.6842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.1797 0.3203 0.5000 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1300 0.6300 0.2523 1 O O4 2 0.0000 0.0000 0.5000 1 ]
agm005783457
IrLiO4
data_[Li4Ir4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.5288] _cell_length_b [5.4949] _cell_length_c [10.5328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [LiIrO4] _chemical_formula_sum '[Li4 Ir4 O16]' _cell_volume [262.1116] _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 0.3032 0.2500 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2191 0.0019 0.6452 1 O O3 8 0.2326 0.2626 0.4217 1 ]
agm003570826
La3O6Y
data_[La18Y6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.1718] _cell_length_b [10.1718] _cell_length_c [11.8634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La3YO6] _chemical_formula_sum '[La18 Y6 O36]' _cell_volume [1062.9972] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0384 0.7725 0.7096 1 Y Y1 3 0.0000 0.0000 0.0000 1 Y Y2 3 0.0000 0.0000 0.5000 1 O O3 18 0.0273 0.8423 0.3767 1 O O4 18 0.0312 0.8177 0.9054 1 ]
agm005072831
Au6BaCdSn
data_[Ba4Cd4Sn4Au24] 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 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.7965] _cell_length_b [9.2952] _cell_length_c [14.3764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaCdSnAu6] _chemical_formula_sum '[Ba4 Cd4 Sn4 Au24]' _cell_volume [1041.8539] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2500 0.8760 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Au Au3 16 0.1921 0.0056 0.6601 1 Au Au4 4 0.0000 0.2500 0.1095 1 Au Au5 4 0.0000 0.2500 0.6103 1 ]
mp-631498
BaMgOs2
data_[Ba4Mg4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8370] _cell_length_b [6.8370] _cell_length_c [6.8370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaMgOs2] _chemical_formula_sum '[Ba4 Mg4 Os8]' _cell_volume [319.5909] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
agm002573280
PPtRu3
data_[P1Ru3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7742] _cell_length_b [4.7742] _cell_length_c [4.7742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PRu3Pt] _chemical_formula_sum '[P1 Ru3 Pt1]' _cell_volume [108.8169] _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 [ P P0 1 0.5000 0.5000 0.5000 1 Ru Ru1 3 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
agm004132829
Fe2MnP
data_[Mn3Fe6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.5694] _cell_length_b [2.5694] _cell_length_c [22.4433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MnFe2P] _chemical_formula_sum '[Mn3 Fe6 P3]' _cell_volume [128.3163] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Fe Fe1 6 0.0000 0.0000 0.2453 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
agm003731752
BaBiPb3
data_[Ba4Bi4Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.1756] _cell_length_b [6.1756] _cell_length_c [23.6155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BaBiPb3] _chemical_formula_sum '[Ba4 Bi4 Pb12]' _cell_volume [900.6590] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.5688 1 Bi Bi1 2 0.0000 0.0000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.2500 1 Pb Pb3 8 0.0000 0.2508 0.3702 1 Pb Pb4 4 0.0000 0.0000 0.1760 1 ]
agm002187600
HgHo2Si
data_[Ho8Si4Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1979] _cell_length_b [7.1979] _cell_length_c [7.1979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ho2SiHg] _chemical_formula_sum '[Ho8 Si4 Hg4]' _cell_volume [372.9224] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
agm001971313
GdOsTm2
data_[Gd3Tm6Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3863] _cell_length_b [3.3863] _cell_length_c [32.3007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdTm2Os] _chemical_formula_sum '[Gd3 Tm6 Os3]' _cell_volume [320.7642] _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 [ Gd Gd0 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.1046 1 Os Os2 3 -0.0000 -0.0000 0.5000 1 ]
agm001982981
ILa2Sm
data_[La6Sm3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8661] _cell_length_b [3.8661] _cell_length_c [33.1422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La2SmI] _chemical_formula_sum '[La6 Sm3 I3]' _cell_volume [429.0073] _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 [ La La0 6 0.0000 0.0000 0.2548 1 Sm Sm1 3 -0.0000 -0.0000 0.5000 1 I I2 3 0.0000 0.0000 0.0000 1 ]
agm005722567
Li3MgZn
data_[Li12Mg4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3438] _cell_length_b [18.1840] _cell_length_c [4.5095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li3MgZn] _chemical_formula_sum '[Li12 Mg4 Zn4]' _cell_volume [356.1943] _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 0.0586 0.7500 1 Li Li1 4 0.0000 0.1652 0.2500 1 Li Li2 4 0.0000 0.3335 0.2500 1 Mg Mg3 4 0.0000 0.4424 0.7500 1 Zn Zn4 4 0.0000 0.2526 0.7500 1 ]
oqmd-5832675
B4NbRe
data_[Nb2Re2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0374] _cell_length_b [5.2461] _cell_length_c [6.8039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NbReB4] _chemical_formula_sum '[Nb2 Re2 B8]' _cell_volume [108.4197] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.0000 1 Re Re1 2 0.0000 0.0000 0.5000 1 B B2 8 0.0000 0.3316 0.2517 1 ]
agm005986869
CdHo4Sm3
data_[Sm3Ho4Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5813] _cell_length_b [3.5813] _cell_length_c [19.2055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm3Ho4Cd] _chemical_formula_sum '[Sm3 Ho4 Cd1]' _cell_volume [246.3300] _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 0.5000 0.5000 0.2369 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Ho Ho2 2 0.0000 0.0000 0.1064 1 Ho Ho3 2 0.0000 0.0000 0.3684 1 Cd Cd4 1 0.5000 0.5000 0.0000 1 ]
agm003517966
CeEr8Tm2
data_[Ce2Er16Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9166] _cell_length_b [6.8279] _cell_length_c [5.4763] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce(Er4Tm)2] _chemical_formula_sum '[Ce2 Er16 Tm4]' _cell_volume [706.5596] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Er Er1 8 0.1336 0.2659 0.7342 1 Er Er2 4 0.0465 0.5000 0.2388 1 Er Er3 4 0.1880 0.0000 0.2349 1 Tm Tm4 4 0.2157 0.5000 0.2485 1 ]
agm001991483
CuErNi2
data_[Er3Cu3Ni6] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0869] _cell_length_b [4.0869] _cell_length_c [13.1613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErCuNi2] _chemical_formula_sum '[Er3 Cu3 Ni6]' _cell_volume [190.3793] _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 [ Er Er0 3 0.0000 0.0000 0.0000 1 Cu Cu1 3 -0.0000 -0.0000 0.5000 1 Ni Ni2 6 0.0000 0.0000 0.2020 1 ]
oqmd-5327284
F2MgO2
data_[Mg2O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.9617] _cell_length_b [2.8769] _cell_length_c [7.7711] _cell_angle_alpha [90.0000] _cell_angle_beta [93.3311] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg(OF)2] _chemical_formula_sum '[Mg2 O4 F4]' _cell_volume [110.7408] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 O O1 4 0.0077 0.0000 0.5792 1 F F2 4 0.1547 0.5000 0.8709 1 ]
agm005504673
Br4Cu5
data_[Cu10Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.3074] _cell_length_b [10.3074] _cell_length_c [3.5496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cu5Br4] _chemical_formula_sum '[Cu10 Br8]' _cell_volume [377.1227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.1895 0.1895 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Br Br2 8 0.0000 0.2494 0.0000 1 ]
agm006027131
P2Pt4Sm
data_[Sm2P4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [7.9423] _cell_length_b [7.9423] _cell_length_c [3.7219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Sm(PPt2)2] _chemical_formula_sum '[Sm2 P4 Pt8]' _cell_volume [234.7763] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.5000 1 P P1 4 0.2270 0.7730 0.0000 1 Pt Pt2 8 0.0618 0.3088 0.0000 1 ]
agm005663310
BiHTb
data_[Tb2Bi2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.6125] _cell_length_b [3.6125] _cell_length_c [12.1403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TbBiH] _chemical_formula_sum '[Tb2 Bi2 H2]' _cell_volume [137.2057] _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 0.3333 0.6667 0.8787 1 Bi Bi1 2 0.3333 0.6667 0.3440 1 H H2 2 0.3333 0.6667 0.0609 1 ]
agm001107906
NaNd3Rh
data_[Na1Nd3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6275] _cell_length_b [5.6275] _cell_length_c [5.6275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaNd3Rh] _chemical_formula_sum '[Na1 Nd3 Rh1]' _cell_volume [178.2112] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Nd Nd1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
agm005594903
TbThZn10
data_[Tb1Th1Zn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2231] _cell_length_b [5.3835] _cell_length_c [9.2633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TbThZn10] _chemical_formula_sum '[Tb1 Th1 Zn10]' _cell_volume [210.6023] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Th Th1 1 0.0000 0.5000 0.5000 1 Zn Zn2 4 0.5000 0.2518 0.2500 1 Zn Zn3 2 0.0000 0.0000 0.3273 1 Zn Zn4 2 0.0000 0.5000 0.1606 1 Zn Zn5 1 0.5000 0.0000 0.5000 1 Zn Zn6 1 0.5000 0.5000 0.0000 1 ]
agm001525439
IMg2SrTi
data_[Sr1Mg2Ti1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5530] _cell_length_b [5.5530] _cell_length_c [6.3381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMg2TiI] _chemical_formula_sum '[Sr1 Mg2 Ti1 I1]' _cell_volume [195.4360] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Mg Mg1 2 0.0000 0.5000 0.0000 1 Ti Ti2 1 0.0000 0.0000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
agm006081595
NaPa5S12
data_[Na2Pa10S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [8.0862] _cell_length_b [9.8397] _cell_length_c [10.5971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaPa5S12] _chemical_formula_sum '[Na2 Pa10 S24]' _cell_volume [843.1676] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.0000 0.3305 0.0000 1 Pa Pa2 4 0.0000 0.5000 0.3360 1 Pa Pa3 2 0.0000 0.0000 0.0000 1 S S4 8 0.0000 0.1943 0.2070 1 S S5 8 0.2010 0.3446 0.5000 1 S S6 8 0.2036 0.5000 0.1478 1 ]
oqmd-9127155
Lu2Mo4N3Pb3
data_[Lu8Mo16Pb12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.0767] _cell_length_b [5.8316] _cell_length_c [14.1086] _cell_angle_alpha [90.0000] _cell_angle_beta [103.1123] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Lu2Mo4(PbN)3] _chemical_formula_sum '[Lu8 Mo16 Pb12 N12]' _cell_volume [807.4469] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.0599 0.4129 0.9102 1 Mo Mo1 8 0.1044 0.0669 0.0691 1 Mo Mo2 8 0.2199 0.0928 0.4309 1 Pb Pb3 8 0.1811 0.3963 0.2466 1 Pb Pb4 4 0.0000 0.0546 0.7500 1 N N5 8 0.0806 0.2568 0.5002 1 N N6 4 0.2500 0.2500 0.0000 1 ]
agm002098912
IMgSe
data_[Mg4Se4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.2467] _cell_length_b [12.8037] _cell_length_c [4.2033] _cell_angle_alpha [90.0000] _cell_angle_beta [119.6370] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgSeI] _chemical_formula_sum '[Mg4 Se4 I4]' _cell_volume [385.7496] _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 4 0.1393 0.1427 0.5795 1 Se Se1 2 0.2451 0.0000 0.2407 1 Se Se2 2 0.4415 0.5000 0.6838 1 I I3 4 0.0397 0.7065 0.0006 1 ]
agm001496763
CrFIn2Mo
data_[Cr1In2Mo1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2275] _cell_length_b [5.2275] _cell_length_c [4.3169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrIn2MoF] _chemical_formula_sum '[Cr1 In2 Mo1 F1]' _cell_volume [117.9669] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm001850712
Er2Li
data_[Li2Er4] 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 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5941] _cell_length_b [3.5941] _cell_length_c [12.4748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiEr2] _chemical_formula_sum '[Li2 Er4]' _cell_volume [161.1441] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.1550 1 ]
agm005951754
Au4Li3Pb
data_[Li9Pb3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4836] _cell_length_b [4.4836] _cell_length_c [24.6169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3PbAu4] _chemical_formula_sum '[Li9 Pb3 Au12]' _cell_volume [428.5703] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.2429 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 3 0.0000 0.0000 0.0000 1 Au Au3 6 0.0000 0.0000 0.1327 1 Au Au4 6 0.0000 0.0000 0.3946 1 ]
agm003651768
Ho4NdTm5
data_[Nd2Ho8Tm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [10.1199] _cell_length_b [10.1199] _cell_length_c [6.2567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [NdHo4Tm5] _chemical_formula_sum '[Nd2 Ho8 Tm10]' _cell_volume [640.7590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.7768 1 Ho Ho1 8 0.0511 0.3496 0.5471 1 Tm Tm2 8 0.1432 0.2340 0.0513 1 Tm Tm3 2 0.0000 0.0000 0.3197 1 ]
agm2000020687
In2Te3
data_[In4Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P222_1] _cell_length_a [6.5268] _cell_length_b [20.2486] _cell_length_c [9.5605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [17] _chemical_formula_structural [In2Te3] _chemical_formula_sum '[In4 Te6]' _cell_volume [1263.4936] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.2032 0.4838 0.8549 1 Te Te1 4 0.2471 0.4460 0.4107 1 Te Te2 2 0.0000 0.3704 0.7500 1 ]
agm003324646
Au2La7N2
data_[La14Au4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8417] _cell_length_b [7.5041] _cell_length_c [6.5990] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La7(AuN)2] _chemical_formula_sum '[La14 Au4 N4]' _cell_volume [585.8595] _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 8 0.2192 0.2720 0.2404 1 La La1 4 0.0700 0.5000 0.7824 1 La La2 2 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.1844 0.5000 1 N N4 4 0.2245 0.0000 0.0296 1 ]
agm005809473
Ce2Hg3Pt
data_[Ce2Hg3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4428] _cell_length_b [4.9497] _cell_length_c [8.5268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ce2Hg3Pt] _chemical_formula_sum '[Ce2 Hg3 Pt1]' _cell_volume [145.3047] _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 0.4792 1 Ce Ce1 1 0.0000 0.5000 0.0354 1 Hg Hg2 1 0.5000 0.0000 0.1663 1 Hg Hg3 1 0.5000 0.0000 0.8299 1 Hg Hg4 1 0.5000 0.5000 0.6610 1 Pt Pt5 1 0.5000 0.5000 0.3281 1 ]
agm001264047
SbSnTl
data_[Tl1Sn1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.5079] _cell_length_b [5.5079] _cell_length_c [3.3408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TlSnSb] _chemical_formula_sum '[Tl1 Sn1 Sb1]' _cell_volume [87.7690] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.3333 0.6667 0.0000 1 Sn Sn1 1 0.6667 0.3333 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
oqmd-8506971
Cu2Rb2S4Sn
data_[Rb4Cu4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4_2/mcm] _cell_length_a [5.7689] _cell_length_b [5.7689] _cell_length_c [13.4477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [132] _chemical_formula_structural [Rb2Cu2SnS4] _chemical_formula_sum '[Rb4 Cu4 Sn2 S8]' _cell_volume [447.5378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2533 0.2533 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Sn Sn2 2 0.0000 0.0000 0.2500 1 S S3 8 0.2469 0.2469 0.3505 1 ]
agm001597466
B2LiPtZn
data_[Li1Zn1B2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1012] _cell_length_b [4.1012] _cell_length_c [4.9111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZnB2Pt] _chemical_formula_sum '[Li1 Zn1 B2 Pt1]' _cell_volume [82.6029] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 B B2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm002874310
BrCdP2
data_[Cd4P8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.4819] _cell_length_b [5.4819] _cell_length_c [14.2674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdP2Br] _chemical_formula_sum '[Cd4 P8 Br4]' _cell_volume [428.7583] _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 0.0000 0.0000 0.0000 1 P P1 8 0.2419 0.2500 0.1250 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm003425668
Au2Sn3Sr
data_[Sr4Sn12Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4173] _cell_length_b [4.5117] _cell_length_c [8.6782] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4731] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrSn3Au2] _chemical_formula_sum '[Sr4 Sn12 Au8]' _cell_volume [630.1614] _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 0.1239 0.0000 0.1246 1 Sn Sn1 4 0.0373 0.0000 0.6787 1 Sn Sn2 4 0.1612 0.5000 0.4498 1 Sn Sn3 4 0.1779 0.5000 0.8524 1 Au Au4 4 0.0045 0.5000 0.8390 1 Au Au5 4 0.2030 0.0000 0.6623 1 ]
agm002809816
CCl2O
data_[C4Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8322] _cell_length_b [5.8322] _cell_length_c [6.6260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CCl2O] _chemical_formula_sum '[C4 Cl8 O4]' _cell_volume [225.3818] _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 [ C C0 4 0.0000 0.0000 0.5000 1 Cl Cl1 8 0.2067 0.7500 0.6250 1 O O2 4 0.0000 0.0000 0.0000 1 ]
agm003486448
CSb2Sc6
data_[Sc12Sb4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.0645] _cell_length_b [6.0645] _cell_length_c [12.3683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Sc6Sb2C] _chemical_formula_sum '[Sc12 Sb4 C2]' _cell_volume [454.8887] _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 8 0.1841 0.8159 0.1268 1 Sc Sc1 4 0.2239 0.7761 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.3212 1 C C3 2 0.0000 0.0000 0.0000 1 ]
agm002735650
MoSe2Tc
data_[Tc4Mo4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2671] _cell_length_b [6.2671] _cell_length_c [6.2671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TcMoSe2] _chemical_formula_sum '[Tc4 Mo4 Se8]' _cell_volume [246.1468] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
agm005162572
Er5HoSc2Tb
data_[Tb4Ho4Er20Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5415] _cell_length_b [21.2188] _cell_length_c [9.2679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [TbHoEr5Sc2] _chemical_formula_sum '[Tb4 Ho4 Er20 Sc8]' _cell_volume [1089.7481] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1856 0.5175 1 Ho Ho1 4 0.0000 0.4023 0.9199 1 Er Er2 4 0.0000 0.0108 0.5149 1 Er Er3 4 0.0000 0.2650 0.8345 1 Er Er4 4 0.0000 0.3068 0.2191 1 Er Er5 4 0.0000 0.3919 0.5462 1 Er Er6 4 0.0000 0.4686 0.2482 1 Sc Sc7 4 0.0000 0.1132 0.8242 1 Sc Sc8 4 0.0000 0.1364 0.1994 1 ]
agm006121976
Dy4LaRh5
data_[La1Dy4Rh5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4166] _cell_length_b [3.4166] _cell_length_c [17.7109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaDy4Rh5] _chemical_formula_sum '[La1 Dy4 Rh5]' _cell_volume [206.7430] _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 Dy Dy1 2 0.0000 0.0000 0.2059 1 Dy Dy2 2 0.0000 0.0000 0.4021 1 Rh Rh3 2 0.5000 0.5000 0.1109 1 Rh Rh4 2 0.5000 0.5000 0.3046 1 Rh Rh5 1 0.5000 0.5000 0.5000 1 ]
agm004056784
BeOs2Tc
data_[Be2Tc2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6389] _cell_length_b [3.6389] _cell_length_c [8.0631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeTcOs2] _chemical_formula_sum '[Be2 Tc2 Os4]' _cell_volume [106.7686] _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 0.5000 0.2500 1 Tc Tc1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 Os Os3 2 0.0000 0.5000 0.7500 1 ]
oqmd-9765378
ErFe2HoSi4
data_[Ho2Er2Fe4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9248] _cell_length_b [4.0020] _cell_length_c [16.5316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [HoEr(FeSi2)2] _chemical_formula_sum '[Ho2 Er2 Fe4 Si8]' _cell_volume [259.6644] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.5000 0.0000 0.6086 1 Er Er1 2 0.0000 0.0000 0.3912 1 Fe Fe2 2 0.0000 0.0000 0.1772 1 Fe Fe3 2 0.5000 0.0000 0.8229 1 Si Si4 2 0.0000 0.0000 0.0422 1 Si Si5 2 0.0000 0.0000 0.7497 1 Si Si6 2 0.5000 0.0000 0.2506 1 Si Si7 2 0.5000 0.0000 0.9575 1 ]
agm006060133
Br5La5Zn
data_[La10Zn2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3396] _cell_length_b [6.0675] _cell_length_c [8.8785] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9925] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La5ZnBr5] _chemical_formula_sum '[La10 Zn2 Br10]' _cell_volume [679.4901] _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 0.1620 0.0000 0.3201 1 La La1 4 0.1763 0.0000 0.8500 1 La La2 2 0.0000 0.5000 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 Br Br4 4 0.1516 0.5000 0.8049 1 Br Br5 4 0.1567 0.5000 0.3467 1 Br Br6 2 0.0000 0.0000 0.5000 1 ]
agm002221245
MgSiYb2
data_[Yb8Mg4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3615] _cell_length_b [7.3615] _cell_length_c [7.3615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Yb2MgSi] _chemical_formula_sum '[Yb8 Mg4 Si4]' _cell_volume [398.9256] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 8 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.0000 0.0000 0.0000 1 ]
agm003599883
MgTmZn
data_[Tm2Mg2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.9841] _cell_length_b [4.9841] _cell_length_c [6.0518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TmMgZn] _chemical_formula_sum '[Tm2 Mg2 Zn2]' _cell_volume [130.1915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.3333 0.6667 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.3333 0.6667 0.7500 1 ]
agm003010304
Cd2Rh2Sb
data_[Cd4Sb2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7410] _cell_length_b [6.7410] _cell_length_c [4.2321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2SbRh2] _chemical_formula_sum '[Cd4 Sb2 Rh4]' _cell_volume [192.3128] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1535 0.6535 0.5000 1 Sb Sb1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.1489 0.3511 0.0000 1 ]
agm002742530
AuSrTe2
data_[Sr4Te8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7279] _cell_length_b [7.7279] _cell_length_c [7.7279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrTe2Au] _chemical_formula_sum '[Sr4 Te8 Au4]' _cell_volume [461.5088] _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 0.0000 1 Te Te1 8 0.2500 0.2500 0.2500 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
agm001349856
AgAuBiTb
data_[Tb4Ag4Bi4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2360] _cell_length_b [7.2360] _cell_length_c [7.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbAgBiAu] _chemical_formula_sum '[Tb4 Ag4 Bi4 Au4]' _cell_volume [378.8706] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
oqmd-2078590
Al2Cu4LiZn
data_[Li4Al8Zn4Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.8331] _cell_length_b [5.8331] _cell_length_c [11.9470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LiAl2ZnCu4] _chemical_formula_sum '[Li4 Al8 Zn4 Cu16]' _cell_volume [406.5034] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.0000 0.2496 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Cu Cu3 16 0.2450 0.2500 0.1250 1 ]
oqmd-4240856
CeGaRe
data_[Ce4Ga4Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5365] _cell_length_b [6.5365] _cell_length_c [6.5365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeGaRe] _chemical_formula_sum '[Ce4 Ga4 Re4]' _cell_volume [279.2730] _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 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.2500 1 ]
agm2000043523
FeI2
data_[Fe2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [7.4933] _cell_length_b [7.4933] _cell_length_c [18.0337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [FeI2] _chemical_formula_sum '[Fe2 I4]' _cell_volume [876.9357] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.3333 0.6667 0.5102 1 I I1 3 0.0000 0.6740 0.5370 1 I I2 1 0.0000 0.0000 0.3688 1 ]
agm001441531
H2KLiTa
data_[K1Li1Ta1H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5519] _cell_length_b [4.5519] _cell_length_c [5.0454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KLiTaH2] _chemical_formula_sum '[K1 Li1 Ta1 H2]' _cell_volume [104.5398] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Li Li1 1 0.0000 0.0000 0.0000 1 Ta Ta2 1 0.0000 0.0000 0.5000 1 H H3 2 0.0000 0.5000 0.0000 1 ]
agm003421127
AlSm3Zn2
data_[Sm3Al1Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6153] _cell_length_b [3.6153] _cell_length_c [11.2155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm3AlZn2] _chemical_formula_sum '[Sm3 Al1 Zn2]' _cell_volume [146.5885] _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 0.3290 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Al Al2 1 0.5000 0.5000 0.5000 1 Zn Zn3 2 0.5000 0.5000 0.1619 1 ]
agm005034279
BaPbSe3Tl
data_[Ba2Tl2Pb2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.1293] _cell_length_b [4.5388] _cell_length_c [10.5050] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6623] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaTlPbSe3] _chemical_formula_sum '[Ba2 Tl2 Pb2 Se6]' _cell_volume [429.1126] _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 0.1730 0.7500 0.1984 1 Tl Tl1 2 0.1283 0.7500 0.6032 1 Pb Pb2 2 0.3491 0.2500 0.8753 1 Se Se3 2 0.1048 0.7500 0.8768 1 Se Se4 2 0.2076 0.2500 0.4552 1 Se Se5 2 0.4207 0.2500 0.1465 1 ]
agm004624561
Cs3O6Rb2W
data_[Cs6Rb4W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8847] _cell_length_b [11.9416] _cell_length_c [6.8513] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9078] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3Rb2WO6] _chemical_formula_sum '[Cs6 Rb4 W2 O12]' _cell_volume [532.8847] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1666 0.5000 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Rb Rb2 4 0.0000 0.3332 0.0000 1 W W3 2 0.0000 0.0000 0.0000 1 O O4 8 0.1759 0.1170 0.1746 1 O O5 4 0.1741 0.0000 0.8195 1 ]
agm005712714
Er5Sm4Y4
data_[Sm8Y8Er10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [12.8598] _cell_length_b [12.8598] _cell_length_c [5.0322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Sm4Y4Er5] _chemical_formula_sum '[Sm8 Y8 Er10]' _cell_volume [832.2088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0775 0.6162 0.0000 1 Y Y1 8 0.1530 0.2291 0.0000 1 Er Er2 8 0.0381 0.8101 0.5000 1 Er Er3 2 0.0000 0.0000 0.0000 1 ]
agm005931281
ErHg12Nd3
data_[Nd3Er1Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6569] _cell_length_b [4.6569] _cell_length_c [18.8862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd3ErHg12] _chemical_formula_sum '[Nd3 Er1 Hg12]' _cell_volume [409.5870] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.2453 1 Nd Nd1 1 0.0000 0.0000 0.5000 1 Er Er2 1 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.5000 0.1199 1 Hg Hg4 4 0.0000 0.5000 0.3730 1 Hg Hg5 2 0.5000 0.5000 0.2459 1 Hg Hg6 1 0.5000 0.5000 0.0000 1 Hg Hg7 1 0.5000 0.5000 0.5000 1 ]
agm002630296
I3InZr
data_[Zr1In1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9667] _cell_length_b [5.9667] _cell_length_c [5.9667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrInI3] _chemical_formula_sum '[Zr1 In1 I3]' _cell_volume [212.4279] _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 [ Zr Zr0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 I I2 3 0.0000 0.0000 0.5000 1 ]
agm004569523
La4MgNd2Sm2
data_[La4Nd2Sm2Mg1] 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 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.3015] _cell_length_b [6.3390] _cell_length_c [8.1519] _cell_angle_alpha [75.0230] _cell_angle_beta [82.4420] _cell_angle_gamma [80.3777] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La4Nd2Sm2Mg] _chemical_formula_sum '[La4 Nd2 Sm2 Mg1]' _cell_volume [308.8053] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3271 0.6664 0.3362 1 La La1 2 0.4496 0.2169 0.1089 1 Nd Nd2 2 0.1062 0.5585 0.7830 1 Sm Sm3 2 0.2232 0.1093 0.5618 1 Mg Mg4 1 0.0000 0.0000 0.0000 1 ]
agm004964345
Na2O6PZr
data_[Na2Zr1P1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.8478] _cell_length_b [5.8478] _cell_length_c [5.2953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2ZrPO6] _chemical_formula_sum '[Na2 Zr1 P1 O6]' _cell_volume [156.8241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.9744 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 P P2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1374 0.2748 0.1948 1 ]
agm004293031
Br2RuSi
data_[Si2Ru2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7306] _cell_length_b [3.1506] _cell_length_c [3.9009] _cell_angle_alpha [90.0000] _cell_angle_beta [99.3065] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SiRuBr2] _chemical_formula_sum '[Si2 Ru2 Br4]' _cell_volume [190.7889] _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 2 0.0000 0.0000 0.5000 1 Ru Ru1 2 0.0000 0.5000 0.0000 1 Br Br2 4 0.1416 0.0000 0.2118 1 ]