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agm006081232
Nd6TmY5
data_[Nd12Y10Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1486] _cell_length_b [10.1349] _cell_length_c [15.4036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd6Y5Tm] _chemical_formula_sum '[Nd12 Y10 Tm2]' _cell_volume [803.7700] _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 8 0.0000 0.2491 0.1663 1 Nd Nd1 4 0.0000 0.2517 0.5000 1 Y Y2 4 0.0000 0.0000 0.3337 1 Y Y3 4 0.0000 0.5000 0.3336 1 Y Y4 2 0.0000 0.5000 0.0000 1 Tm Tm5 2 0.0000 0.0000 0.0000 1 ]
agm002302673
OSeTbZn
data_[Tb2Zn2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.8013] _cell_length_b [3.8013] _cell_length_c [12.8438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [TbZnSeO] _chemical_formula_sum '[Tb2 Zn2 Se2 O2]' _cell_volume [160.7234] _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 0.2311 1 Zn Zn1 2 0.0000 0.0000 0.0058 1 Se Se2 2 0.3333 0.6667 0.8927 1 O O3 2 0.0000 0.0000 0.1826 1 ]
agm004878665
BiO8V2Zn
data_[V2Zn1Bi1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7865] _cell_length_b [5.7865] _cell_length_c [6.1083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [V2ZnBiO8] _chemical_formula_sum '[V2 Zn1 Bi1 O8]' _cell_volume [177.1282] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.3333 0.6667 0.8036 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1602 0.3205 0.7276 1 O O4 2 0.3333 0.6667 0.0716 1 ]
agm005915297
In3Pd12Tb
data_[Tb1In3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0652] _cell_length_b [4.0652] _cell_length_c [16.2443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb(InPd4)3] _chemical_formula_sum '[Tb1 In3 Pd12]' _cell_volume [268.4564] _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 In In1 2 0.0000 0.0000 0.2548 1 In In2 1 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.5000 0.1299 1 Pd Pd4 4 0.0000 0.5000 0.3768 1 Pd Pd5 2 0.5000 0.5000 0.2522 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
agm005017717
BiHOPr2
data_[Pr4Bi2H2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0827] _cell_length_b [4.0827] _cell_length_c [12.8773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Pr2BiHO] _chemical_formula_sum '[Pr4 Bi2 H2 O2]' _cell_volume [214.6405] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.3477 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.5000 0.2500 1 O O3 2 0.0000 0.5000 0.7500 1 ]
agm001836739
GaLuSm
data_[Sm2Lu2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Lu 1.2700 1.7500 1.0010 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4801] _cell_length_b [3.4801] _cell_length_c [12.9822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SmLuGa] _chemical_formula_sum '[Sm2 Lu2 Ga2]' _cell_volume [157.2304] _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 0.0185 1 Lu Lu1 2 0.0000 0.0000 0.3095 1 Ga Ga2 2 0.0000 0.0000 0.6720 1 ]
agm002495821
HSb3Sn
data_[Sn1Sb3H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7387] _cell_length_b [5.7387] _cell_length_c [5.7387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SnSb3H] _chemical_formula_sum '[Sn1 Sb3 H1]' _cell_volume [188.9895] _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 [ Sn Sn0 1 0.0000 0.0000 0.0000 1 Sb Sb1 3 0.0000 0.0000 0.5000 1 H H2 1 0.5000 0.5000 0.5000 1 ]
agm004783351
ErN4Pa2Rh
data_[Er4Pa8Rh4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4949] _cell_length_b [11.4136] _cell_length_c [11.7366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErPa2RhN4] _chemical_formula_sum '[Er4 Pa8 Rh4 N16]' _cell_volume [468.1678] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.1069 0.7500 1 Pa Pa1 8 0.0000 0.3698 0.5639 1 Rh Rh2 4 0.0000 0.1567 0.2500 1 N N3 8 0.0000 0.2719 0.1007 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4750 0.7500 1 ]
agm002687117
CoFeK2
data_[K8Fe4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9788] _cell_length_b [7.9788] _cell_length_c [7.9788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2FeCo] _chemical_formula_sum '[K8 Fe4 Co4]' _cell_volume [507.9332] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
agm001482875
OsRuTcTe2
data_[Tc1Te2Os1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0193] _cell_length_b [5.0193] _cell_length_c [4.5898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcTe2OsRu] _chemical_formula_sum '[Tc1 Te2 Os1 Ru1]' _cell_volume [115.6339] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Te Te1 2 0.0000 0.5000 0.0000 1 Ru Ru2 1 0.0000 0.0000 0.5000 1 Os Os3 1 0.5000 0.5000 0.5000 1 ]
agm004385848
C3W
data_[W3C9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.5514] _cell_length_b [6.5514] _cell_length_c [3.0540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [WC3] _chemical_formula_sum '[W3 C9]' _cell_volume [113.5200] _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 [ W W0 3 -0.0000 -0.0000 0.5000 1 C C1 9 0.0000 0.5000 0.5000 1 ]
agm005688831
AcNdPt2
data_[Ac2Nd2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.9871] _cell_length_b [4.6016] _cell_length_c [8.0716] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8058] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcNdPt2] _chemical_formula_sum '[Ac2 Nd2 Pt4]' _cell_volume [209.2219] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2306 0.7500 0.1860 1 Nd Nd1 2 0.2265 0.7500 0.6781 1 Pt Pt2 2 0.3142 0.2500 0.4621 1 Pt Pt3 2 0.3239 0.2500 0.9481 1 ]
agm005913423
C2OSm4
data_[Sm12C6O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6502] _cell_length_b [3.6502] _cell_length_c [37.4077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm4C2O] _chemical_formula_sum '[Sm12 C6 O3]' _cell_volume [431.6458] _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 [ Sm Sm0 6 0.0000 0.0000 0.1143 1 Sm Sm1 6 0.0000 0.0000 0.2945 1 C C2 6 0.0000 0.0000 0.4133 1 O O3 3 0.0000 0.0000 0.0000 1 ]
agm002596719
LaRb3Se
data_[Rb3La1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7066] _cell_length_b [6.7066] _cell_length_c [6.7066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3LaSe] _chemical_formula_sum '[Rb3 La1 Se1]' _cell_volume [301.6521] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
agm004026061
AsAu2Si
data_[Si2As2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8340] _cell_length_b [4.1993] _cell_length_c [12.8973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SiAsAu2] _chemical_formula_sum '[Si2 As2 Au4]' _cell_volume [153.4925] _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 0.4783 1 As As1 2 0.0000 0.5000 0.7933 1 Au Au2 2 0.0000 0.0000 0.0258 1 Au Au3 2 0.0000 0.5000 0.2027 1 ]
agm003973709
Fe2MgSc
data_[Mg1Sc1Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.9061] _cell_length_b [4.1094] _cell_length_c [5.5659] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9727] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MgScFe2] _chemical_formula_sum '[Mg1 Sc1 Fe2]' _cell_volume [64.5016] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.9290 0.0000 0.4547 1 Sc Sc1 1 0.5570 0.5000 0.7953 1 Fe Fe2 1 0.1215 0.0000 0.0148 1 Fe Fe3 1 0.3924 0.5000 0.2353 1 ]
agm001321188
CeMgThY
data_[Ce4Y4Th4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8047] _cell_length_b [7.8047] _cell_length_c [7.8047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeYThMg] _chemical_formula_sum '[Ce4 Y4 Th4 Mg4]' _cell_volume [475.4133] _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 0.2500 1 Y Y1 4 0.2500 0.2500 0.7500 1 Th Th2 4 0.0000 0.0000 0.5000 1 Mg Mg3 4 0.0000 0.0000 0.0000 1 ]
agm2000094579
BrTlZn
data_[Tl4Zn4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.9544] _cell_length_b [18.2887] _cell_length_c [16.8878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TlZnBr] _chemical_formula_sum '[Tl4 Zn4 Br4]' _cell_volume [1530.2079] _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 0.1040 0.5531 1 Zn Zn1 4 0.0000 0.2647 0.5056 1 Br Br2 4 0.0000 0.3929 0.4413 1 ]
agm004610929
P3Pm6S2Sb
data_[Pm12Sb2P6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1985] _cell_length_b [4.1617] _cell_length_c [8.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6828] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6SbP3S2] _chemical_formula_sum '[Pm12 Sb2 P6 S4]' _cell_volume [615.4522] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0004 0.0000 0.7331 1 Pm Pm1 4 0.1651 0.5000 0.5882 1 Pm Pm2 4 0.1734 0.5000 0.0816 1 Sb Sb3 2 0.0000 0.5000 0.0000 1 P P4 4 0.1658 0.0000 0.8308 1 P P5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1694 0.0000 0.3374 1 ]
agm001180172
HoMo4Th
data_[Ho4Th4Mo16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8604] _cell_length_b [7.8604] _cell_length_c [7.8604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoThMo4] _chemical_formula_sum '[Ho4 Th4 Mo16]' _cell_volume [485.6614] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.2500 0.2500 0.7500 1 Mo Mo2 16 0.1248 0.1248 0.3752 1 ]
agm002886816
CoIn2Sc
data_[Sc4In8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0877] _cell_length_b [4.0877] _cell_length_c [20.2538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScIn2Co] _chemical_formula_sum '[Sc4 In8 Co4]' _cell_volume [338.4276] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 In In1 8 0.2368 0.2500 0.1250 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
agm001582311
AuGeNNa2
data_[Na2Ge1Au1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8800] _cell_length_b [4.8800] _cell_length_c [3.9417] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na2GeAuN] _chemical_formula_sum '[Na2 Ge1 Au1 N1]' _cell_volume [93.8687] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm001663793
AlBiHg2Sr
data_[Sr1Al1Hg2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2224] _cell_length_b [5.2224] _cell_length_c [5.7812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrAlHg2Bi] _chemical_formula_sum '[Sr1 Al1 Hg2 Bi1]' _cell_volume [157.6721] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 ]
agm001047600
AuPU
data_[U2P2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8911] _cell_length_b [3.8911] _cell_length_c [8.2751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UPAu] _chemical_formula_sum '[U2 P2 Au2]' _cell_volume [125.2899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.3094 1 P P1 2 0.0000 0.5000 0.6401 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm005213181
CErPaPb
data_[Er3Pa3Pb3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4857] _cell_length_b [3.4857] _cell_length_c [26.3419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ErPaPbC] _chemical_formula_sum '[Er3 Pa3 Pb3 C3]' _cell_volume [277.1723] _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 0.4316 1 Pa Pa1 3 0.0000 0.0000 0.9929 1 Pb Pb2 3 0.0000 0.0000 0.8691 1 C C3 3 0.0000 0.0000 0.7107 1 ]
oqmd-4475999
Ac2Pu
data_[Ac16Pu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [13.1532] _cell_length_b [13.1532] _cell_length_c [13.1532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ac2Pu] _chemical_formula_sum '[Ac16 Pu8]' _cell_volume [2275.5764] _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 [ Ac Ac0 16 0.1250 0.1250 0.6250 1 Pu Pu1 8 0.0000 0.0000 0.5000 1 ]
agm004373951
Pt2SeSr
data_[Sr1Pt2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1770] _cell_length_b [4.3908] _cell_length_c [5.3870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrPt2Se] _chemical_formula_sum '[Sr1 Pt2 Se1]' _cell_volume [98.7979] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Pt Pt1 2 0.0000 0.0000 0.2597 1 Se Se2 1 0.5000 0.0000 0.0000 1 ]
agm004567989
Al4CuHf2Zr2
data_[Hf4Zr4Al8Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.0864] _cell_length_b [6.0864] _cell_length_c [9.2659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf2Zr2Al4Cu] _chemical_formula_sum '[Hf4 Zr4 Al8 Cu2]' _cell_volume [343.2478] _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 [ Hf Hf0 4 0.0000 0.5000 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.2699 1 Al Al2 8 0.2279 0.2279 0.5000 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
agm004261133
As2FeRu
data_[Fe3As6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9776] _cell_length_b [2.9776] _cell_length_c [22.2142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [FeAs2Ru] _chemical_formula_sum '[Fe3 As6 Ru3]' _cell_volume [170.5695] _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 [ Fe Fe0 3 -0.0000 -0.0000 0.5000 1 As As1 6 0.0000 0.0000 0.2471 1 Ru Ru2 3 0.0000 0.0000 0.0000 1 ]
agm005704575
Bi4Pd8Sr3
data_[Sr24Bi32Pd64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [13.9287] _cell_length_b [13.9287] _cell_length_c [13.9287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr3(BiPd2)4] _chemical_formula_sum '[Sr24 Bi32 Pd64]' _cell_volume [2702.2995] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 24 0.0000 0.0000 0.2704 1 Bi Bi1 24 0.0000 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.0000 0.5000 1 Pd Pd4 32 0.1240 0.1240 0.8760 1 Pd Pd5 32 0.1737 0.1737 0.3263 1 ]
oqmd-9170972
N2NdU
data_[Nd3U3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5056] _cell_length_b [3.5056] _cell_length_c [17.3743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdUN2] _chemical_formula_sum '[Nd3 U3 N6]' _cell_volume [184.9145] _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 [ Nd Nd0 3 0.0000 0.0000 0.0000 1 U U1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.2362 1 ]
agm001406405
FeHfNpTc
data_[Hf4Np4Fe4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Np 1.3600 1.7500 1.0000 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5323] _cell_length_b [6.5323] _cell_length_c [6.5323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfNpFeTc] _chemical_formula_sum '[Hf4 Np4 Fe4 Tc4]' _cell_volume [278.7419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Np Np1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
agm002011516
HgTh2V
data_[Th6V3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3242] _cell_length_b [3.3242] _cell_length_c [33.4106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th2VHg] _chemical_formula_sum '[Th6 V3 Hg3]' _cell_volume [319.7310] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 6 0.0000 0.0000 0.0830 1 V V1 3 0.0000 0.0000 0.0000 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
agm001955824
PrSc2Zn
data_[Pr3Sc6Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3030] _cell_length_b [3.3030] _cell_length_c [32.3317] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrSc2Zn] _chemical_formula_sum '[Pr3 Sc6 Zn3]' _cell_volume [305.4694] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Sc Sc1 6 0.0000 0.0000 0.1012 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 ]
agm004616378
Ho2Nd3SmTe6
data_[Nd6Sm2Ho4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4067] _cell_length_b [4.3957] _cell_length_c [8.9549] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1614] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd3Sm(HoTe3)2] _chemical_formula_sum '[Nd6 Sm2 Ho4 Te12]' _cell_volume [740.6926] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1629 0.0000 0.8319 1 Nd Nd1 2 0.0000 0.5000 0.5000 1 Sm Sm2 2 0.0000 0.5000 0.0000 1 Ho Ho3 4 0.1650 0.0000 0.3299 1 Te Te4 4 0.0043 0.0000 0.2493 1 Te Te5 4 0.1676 0.5000 0.0923 1 Te Te6 4 0.1706 0.5000 0.5751 1 ]
agm003643195
Cu5Er4Pm
data_[Pm1Er4Cu5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4366] _cell_length_b [3.4366] _cell_length_c [17.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmEr4Cu5] _chemical_formula_sum '[Pm1 Er4 Cu5]' _cell_volume [206.9107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Er Er1 2 0.0000 0.0000 0.2045 1 Er Er2 2 0.0000 0.0000 0.4014 1 Cu Cu3 2 0.5000 0.5000 0.1099 1 Cu Cu4 2 0.5000 0.5000 0.3027 1 Cu Cu5 1 0.5000 0.5000 0.5000 1 ]
agm002840941
InLaW2
data_[La4In4W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.1272] _cell_length_b [8.1272] _cell_length_c [5.7003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaInW2] _chemical_formula_sum '[La4 In4 W8]' _cell_volume [376.5134] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 W W2 8 0.2142 0.2500 0.6250 1 ]
oqmd-3224922
CdGaMnMo
data_[Mn4Cd4Ga4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3758] _cell_length_b [6.3758] _cell_length_c [6.3758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCdGaMo] _chemical_formula_sum '[Mn4 Cd4 Ga4 Mo4]' _cell_volume [259.1759] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
oqmd-5621991
Mo2NdO8Rb
data_[Rb1Nd1Mo2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0254] _cell_length_b [6.0254] _cell_length_c [7.6834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbNd(MoO4)2] _chemical_formula_sum '[Rb1 Nd1 Mo2 O8]' _cell_volume [241.5811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Mo Mo2 2 0.3333 0.6667 0.7276 1 O O3 6 0.1710 0.3419 0.8050 1 O O4 2 0.3333 0.6667 0.5002 1 ]
agm005169094
ErInPt5Si2
data_[Er1In1Si2Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9770] _cell_length_b [3.9770] _cell_length_c [11.5574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ErInSi2Pt5] _chemical_formula_sum '[Er1 In1 Si2 Pt5]' _cell_volume [182.7960] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 In In1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.5000 0.5000 0.2958 1 Pt Pt3 4 0.0000 0.5000 0.1830 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
agm005773995
Li14NaPb
data_[Na1Li14Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1438] _cell_length_b [6.1438] _cell_length_c [8.6230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaLi14Pb] _chemical_formula_sum '[Na1 Li14 Pb1]' _cell_volume [325.4880] _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 Li Li1 8 0.2411 0.2411 0.2453 1 Li Li2 2 0.0000 0.5000 0.0000 1 Li Li3 2 0.0000 0.5000 0.5000 1 Li Li4 1 0.0000 0.0000 0.0000 1 Li Li5 1 0.5000 0.5000 0.0000 1 Pb Pb6 1 0.0000 0.0000 0.5000 1 ]
agm001172142
CaLuTm4
data_[Ca4Tm16Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.2473] _cell_length_b [9.2473] _cell_length_c [9.2473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTm4Lu] _chemical_formula_sum '[Ca4 Tm16 Lu4]' _cell_volume [790.7553] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Tm Tm1 16 0.1264 0.1264 0.6264 1 Lu Lu2 4 0.0000 0.0000 0.0000 1 ]
agm004873651
CdO8SiTe2
data_[Cd2Si2Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1417] _cell_length_b [5.2805] _cell_length_c [5.2884] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdSi(TeO4)2] _chemical_formula_sum '[Cd2 Si2 Te4 O16]' _cell_volume [290.7318] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.2269 0.5000 0.2032 1 O O3 8 0.1004 0.2459 0.2348 1 O O4 4 0.0820 0.0000 0.7728 1 O O5 4 0.1855 0.5000 0.8278 1 ]
agm004903834
Mn2O8PdU
data_[U1Mn2Pd1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.8746] _cell_length_b [6.1210] _cell_length_c [4.9546] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2922] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [UMn2PdO8] _chemical_formula_sum '[U1 Mn2 Pd1 O8]' _cell_volume [147.4168] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.5000 0.0000 1 Mn Mn1 2 0.5000 0.2436 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 O O3 4 0.1987 0.2479 0.8223 1 O O4 2 0.2944 0.0000 0.3252 1 O O5 2 0.3097 0.5000 0.3267 1 ]
agm002491391
HNa3Re
data_[Na3Re1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Re 1.9000 1.3500 0.7125 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6757] _cell_length_b [4.6757] _cell_length_c [4.6757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3ReH] _chemical_formula_sum '[Na3 Re1 H1]' _cell_volume [102.2237] _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 3 0.0000 0.0000 0.5000 1 Re Re1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 ]
agm003896112
Au2BrPb
data_[Pb2Au4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7266] _cell_length_b [3.6789] _cell_length_c [14.6047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PbAu2Br] _chemical_formula_sum '[Pb2 Au4 Br2]' _cell_volume [200.2261] _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 [ Pb Pb0 2 0.5000 0.0000 0.4572 1 Au Au1 2 0.0000 0.0000 0.0809 1 Au Au2 2 0.5000 0.0000 0.6588 1 Br Br3 2 0.0000 0.0000 0.8093 1 ]
agm005852039
Sb3Sc2U
data_[Sc8U4Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0181] _cell_length_b [17.9895] _cell_length_c [6.0113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sc2USb3] _chemical_formula_sum '[Sc8 U4 Sb12]' _cell_volume [650.7989] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.1646 0.5000 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Sc Sc2 2 0.0000 0.5000 0.5000 1 U U3 4 0.0000 0.3317 0.0000 1 Sb Sb4 4 0.0000 0.1614 0.0000 1 Sb Sb5 4 0.0000 0.3333 0.5000 1 Sb Sb6 2 0.0000 0.0000 0.5000 1 Sb Sb7 2 0.0000 0.5000 0.0000 1 ]
agm001446859
NbOPdW2
data_[Nb1Pd1W2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3637] _cell_length_b [5.3637] _cell_length_c [3.8368] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbPdW2O] _chemical_formula_sum '[Nb1 Pd1 W2 O1]' _cell_volume [110.3807] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
oqmd-3899553
AuCs2Se2
data_[Cs4Au2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8298] _cell_length_b [4.0446] _cell_length_c [7.2812] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8245] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2AuSe2] _chemical_formula_sum '[Cs4 Au2 Se4]' _cell_volume [368.4051] _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 0.1578 0.0000 0.7116 1 Au Au1 2 0.0000 0.5000 0.0000 1 Se Se2 4 0.1054 0.0000 0.1934 1 ]
agm006029913
AgBr3Hg6
data_[Ag3Hg18Br9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [16.3253] _cell_length_b [16.3253] _cell_length_c [4.5559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ag(Hg2Br)3] _chemical_formula_sum '[Ag3 Hg18 Br9]' _cell_volume [1051.5368] _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 [ Ag Ag0 3 0.0000 0.0000 0.7201 1 Hg Hg1 9 0.1736 0.3472 0.5760 1 Hg Hg2 9 0.1862 0.0931 0.4135 1 Br Br3 9 0.0876 0.1753 0.9908 1 ]
oqmd-9055590
BrF6I2Sb
data_[Sb8I16Br8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [10.6216] _cell_length_b [11.3062] _cell_length_c [12.9733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [SbI2BrF6] _chemical_formula_sum '[Sb8 I16 Br8 F48]' _cell_volume [1557.9545] _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 [ Sb Sb0 8 0.0000 0.1880 0.0619 1 I I1 16 0.1623 0.0534 0.3794 1 Br Br2 8 0.2500 0.0851 0.7500 1 F F3 16 0.1233 0.2394 0.1599 1 F F4 16 0.1291 0.1589 0.9629 1 F F5 8 0.0000 0.0335 0.1186 1 F F6 8 0.0000 0.1505 0.5067 1 ]
agm005765415
Hg4KPb
data_[K1Hg4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4102] _cell_length_b [5.4179] _cell_length_c [9.2920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [KHg4Pb] _chemical_formula_sum '[K1 Hg4 Pb1]' _cell_volume [171.6790] _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 0.0000 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.1623 1 Hg Hg2 2 0.0000 0.5000 0.3262 1 Pb Pb3 1 0.5000 0.5000 0.0000 1 ]
agm004503924
GeIn2La3Nd3
data_[La3Nd3In2Ge1] 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 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.8597] _cell_length_b [8.8597] _cell_length_c [4.1751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [La3Nd3In2Ge] _chemical_formula_sum '[La3 Nd3 In2 Ge1]' _cell_volume [283.8155] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.7399 0.5000 1 Nd Nd1 3 0.0000 0.3954 0.0000 1 In In2 2 0.3333 0.6667 0.5000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 ]
agm005110033
AgSnTe2
data_[Ag3Sn3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1944] _cell_length_b [4.1944] _cell_length_c [22.4206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AgSnTe2] _chemical_formula_sum '[Ag3 Sn3 Te6]' _cell_volume [341.6068] _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 [ Ag Ag0 3 0.0000 0.0000 0.3320 1 Sn Sn1 3 0.0000 0.0000 0.4999 1 Te Te2 3 0.0000 0.0000 0.7428 1 Te Te3 3 0.0000 0.0000 0.9251 1 ]
agm002005214
Ac2CsZn
data_[Cs3Ac6Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1287] _cell_length_b [4.1287] _cell_length_c [38.2467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsAc2Zn] _chemical_formula_sum '[Cs3 Ac6 Zn3]' _cell_volume [564.6232] _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 [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Ac Ac1 6 0.0000 0.0000 0.1100 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 ]
agm001333236
AgCaMgSn
data_[Ca4Mg4Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2166] _cell_length_b [7.2166] _cell_length_c [7.2166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaMgAgSn] _chemical_formula_sum '[Ca4 Mg4 Ag4 Sn4]' _cell_volume [375.8285] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
agm005718269
Ca2PrZn3
data_[Ca2Pr1Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2110] _cell_length_b [5.2110] _cell_length_c [6.4122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ca2PrZn3] _chemical_formula_sum '[Ca2 Pr1 Zn3]' _cell_volume [150.7923] _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 0.3333 0.6667 0.6583 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.3333 0.6667 0.1590 1 Zn Zn3 1 0.0000 0.0000 0.5000 1 ]
agm002868614
GeIr2Ni
data_[Ni4Ge4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8047] _cell_length_b [3.8047] _cell_length_c [17.0175] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NiGeIr2] _chemical_formula_sum '[Ni4 Ge4 Ir8]' _cell_volume [246.3423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ir Ir2 8 0.2261 0.2500 0.6250 1 ]
agm003953817
HgSb2Se
data_[Hg1Sb2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.2997] _cell_length_b [4.0662] _cell_length_c [5.4849] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5840] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HgSb2Se] _chemical_formula_sum '[Hg1 Sb2 Se1]' _cell_volume [114.3880] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.5000 0.5000 0.0000 1 Sb Sb1 2 0.2132 0.0000 0.2266 1 Se Se2 1 0.0000 0.5000 0.5000 1 ]
agm003843532
AuW
data_[W4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [3.2624] _cell_length_b [4.4928] _cell_length_c [9.3042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [WAu] _chemical_formula_sum '[W4 Au4]' _cell_volume [136.3751] _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 [ W W0 4 0.0000 0.2500 0.3834 1 Au Au1 4 0.0000 0.2500 0.8673 1 ]
agm006005482
Nd5PdTl2
data_[Nd10Tl4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.5963] _cell_length_b [12.8808] _cell_length_c [4.9771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Nd5Tl2Pd] _chemical_formula_sum '[Nd10 Tl4 Pd2]' _cell_volume [486.9923] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1286 0.7870 0.0000 1 Nd Nd1 4 0.1802 0.0806 0.5000 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Tl Tl3 4 0.0968 0.3374 0.5000 1 Pd Pd4 2 0.0000 0.0000 0.0000 1 ]
agm001512642
Bi2CdMgMo
data_[Mg1Cd1Bi2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4020] _cell_length_b [5.4020] _cell_length_c [5.2000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCdBi2Mo] _chemical_formula_sum '[Mg1 Cd1 Bi2 Mo1]' _cell_volume [151.7457] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 Mo Mo3 1 0.0000 0.0000 0.5000 1 ]
agm001352915
AgGdLuMg
data_[Gd4Lu4Mg4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3886] _cell_length_b [7.3886] _cell_length_c [7.3886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdLuMgAg] _chemical_formula_sum '[Gd4 Lu4 Mg4 Ag4]' _cell_volume [403.3494] _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 [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
agm003301233
Ag15Cd2Ce2
data_[Ce6Cd6Ag45] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.7155] _cell_length_b [9.7155] _cell_length_c [14.3683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2Cd2Ag15] _chemical_formula_sum '[Ce6 Cd6 Ag45]' _cell_volume [1174.5462] _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 6 0.0000 0.0000 0.3503 1 Cd Cd1 6 0.0000 0.0000 0.1038 1 Ag Ag2 18 0.0000 0.3043 0.0000 1 Ag Ag3 18 0.0059 0.5029 0.1518 1 Ag Ag4 9 0.0000 0.5000 0.5000 1 ]
agm001334348
RbSnSrTl
data_[Rb4Sr4Tl4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4050] _cell_length_b [8.4050] _cell_length_c [8.4050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbSrTlSn] _chemical_formula_sum '[Rb4 Sr4 Tl4 Sn4]' _cell_volume [593.7552] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Sr Sr1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
agm004100327
Au2FeRe
data_[Fe2Re2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8366] _cell_length_b [4.6867] _cell_length_c [9.5491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [FeReAu2] _chemical_formula_sum '[Fe2 Re2 Au4]' _cell_volume [126.9462] _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 0.0000 0.5000 0.5000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Au Au2 4 0.0000 0.0000 0.2386 1 ]
mp-1176519
LiO2V
data_[Li2V2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [2.9794] _cell_length_b [2.9794] _cell_length_c [10.0441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [LiVO2] _chemical_formula_sum '[Li2 V2 O4]' _cell_volume [77.2164] _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 0.3333 0.6667 0.2399 1 V V1 2 0.3333 0.6667 0.4998 1 O O2 2 0.0000 0.0000 0.1134 1 O O3 2 0.3333 0.6667 0.8879 1 ]
agm003839846
Be2BrZn
data_[Be4Zn2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.1707] _cell_length_b [5.8130] _cell_length_c [8.0216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Be2ZnBr] _chemical_formula_sum '[Be4 Zn2 Br2]' _cell_volume [147.8474] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.9733 1 Be Be1 2 0.0000 0.5000 0.7667 1 Zn Zn2 2 0.0000 0.5000 0.1856 1 Br Br3 2 0.0000 0.0000 0.5744 1 ]
agm004780609
GaI4K2Rb
data_[K2Rb1Ga1I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.7271] _cell_length_b [5.0441] _cell_length_c [8.7448] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4229] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [K2RbGaI4] _chemical_formula_sum '[K2 Rb1 Ga1 I4]' _cell_volume [363.0389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 K K1 1 0.5000 0.0000 0.5000 1 K K2 1 0.5000 0.5000 0.0000 1 Ga Ga3 1 0.0000 0.5000 0.5000 1 I I4 2 0.2407 0.0000 0.7335 1 I I5 2 0.2505 0.5000 0.2652 1 ]
agm005787282
PaPtRh3
data_[Pa4Pt4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8892] _cell_length_b [5.5244] _cell_length_c [13.2427] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3763] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [PaPtRh3] _chemical_formula_sum '[Pa4 Pt4 Rh12]' _cell_volume [339.4485] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.4611 0.5427 0.1426 1 Rh Rh1 4 0.0652 0.1133 0.7465 1 Rh Rh2 4 0.1166 0.1657 0.4422 1 Pt Pt3 4 0.2792 0.0433 0.1319 1 Rh Rh4 4 0.2850 0.6752 0.4432 1 ]
oqmd-9155405
AgCuHoTe3
data_[Ho4Cu4Ag4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1590] _cell_length_b [15.3155] _cell_length_c [10.9046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HoCuAgTe3] _chemical_formula_sum '[Ho4 Cu4 Ag4 Te12]' _cell_volume [694.5915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.4864 0.2500 1 Ag Ag2 4 0.0000 0.1328 0.7500 1 Te Te3 8 0.0000 0.3589 0.0666 1 Te Te4 4 0.0000 0.0935 0.2500 1 ]
agm004272690
AgHg2Re
data_[Re1Ag1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8519] _cell_length_b [4.4870] _cell_length_c [5.8904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ReAgHg2] _chemical_formula_sum '[Re1 Ag1 Hg2]' _cell_volume [75.3756] _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 [ Re Re0 1 0.0000 0.0000 0.4887 1 Ag Ag1 1 0.5000 0.5000 0.7490 1 Hg Hg2 1 0.0000 0.0000 0.9807 1 Hg Hg3 1 0.5000 0.5000 0.2817 1 ]
agm002551424
IIn3Nb
data_[Nb1In3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [5.6311] _cell_length_b [5.6311] _cell_length_c [5.6311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbIn3I] _chemical_formula_sum '[Nb1 In3 I1]' _cell_volume [178.5549] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 In In1 3 0.0000 0.0000 0.5000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
agm004981082
MnN6P2Pa
data_[Pa4Mn4P8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8104] _cell_length_b [8.6894] _cell_length_c [5.1827] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4930] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PaMn(PN3)2] _chemical_formula_sum '[Pa4 Mn4 P8 N24]' _cell_volume [425.7476] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.2986 0.7500 1 Mn Mn1 4 0.0000 0.0875 0.2500 1 P P2 8 0.2107 0.4076 0.2774 1 N N3 8 0.1160 0.0879 0.6392 1 N N4 8 0.1309 0.2483 0.1656 1 N N5 8 0.1463 0.4724 0.5204 1 ]
agm004197880
CaCrFe2
data_[Ca2Cr2Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1312] _cell_length_b [4.6551] _cell_length_c [8.6462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaCrFe2] _chemical_formula_sum '[Ca2 Cr2 Fe4]' _cell_volume [126.0260] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Fe Fe2 4 0.0000 0.0000 0.2768 1 ]
oqmd-3763113
BePuU
data_[Pu4U4Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 U 1.3800 1.7500 0.9913 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9034] _cell_length_b [5.9034] _cell_length_c [5.9034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuUBe] _chemical_formula_sum '[Pu4 U4 Be4]' _cell_volume [205.7309] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.5000 1 U U1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.0000 1 ]
agm005174872
Ce2Sb5TbTm
data_[Tb1Ce2Tm1Sb5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3273] _cell_length_b [5.3273] _cell_length_c [11.5110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbCe2TmSb5] _chemical_formula_sum '[Tb1 Ce2 Tm1 Sb5]' _cell_volume [326.6814] _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 0.5000 1 Ce Ce1 2 0.5000 0.5000 0.2878 1 Tm Tm2 1 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.0000 0.0000 0.2455 1 Sb Sb4 2 0.0000 0.5000 0.5000 1 Sb Sb5 1 0.5000 0.5000 0.0000 1 ]
agm001190452
H3Pu
data_[Pu1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2673] _cell_length_b [3.2673] _cell_length_c [3.2673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PuH3] _chemical_formula_sum '[Pu1 H3]' _cell_volume [34.8805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 1 0.0000 0.0000 0.0000 1 H H1 3 0.0000 0.5000 0.5000 1 ]
agm003840158
BeHgTe2
data_[Be3Hg3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9105] _cell_length_b [3.9105] _cell_length_c [21.7717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeHgTe2] _chemical_formula_sum '[Be3 Hg3 Te6]' _cell_volume [288.3317] _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 [ Be Be0 3 -0.0000 -0.0000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.0000 1 Te Te2 6 0.0000 0.0000 0.2319 1 ]
oqmd-2352118
AuGeTc2
data_[Tc8Ge4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3161] _cell_length_b [6.3161] _cell_length_c [6.3161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Tc2GeAu] _chemical_formula_sum '[Tc8 Ge4 Au4]' _cell_volume [251.9639] _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 Tc Tc1 4 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
mp-1247866
Ag2B8O13
data_[Ag8B32O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [10.7351] _cell_length_b [8.4814] _cell_length_c [11.5894] _cell_angle_alpha [90.0000] _cell_angle_beta [101.0948] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [Ag2B8O13] _chemical_formula_sum '[Ag8 B32 O52]' _cell_volume [1035.4719] _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 [ Ag Ag0 2 0.0557 0.5862 0.6148 1 Ag Ag1 2 0.2118 0.8668 0.9251 1 Ag Ag2 2 0.2888 0.1319 0.0741 1 Ag Ag3 2 0.4350 0.3755 0.3815 1 B B4 2 0.0087 0.0770 0.1274 1 B B5 2 0.0306 0.3303 0.9957 1 B B6 2 0.0523 0.0436 0.6724 1 B B7 2 0.1415 0.5709 0.2419 1 B B8 2 0.1436 0.3857 0.4000 1 B B9 2 0.1843 0.4058 0.8755 1 B B10 2 0.1975 0.1796 0.5603 1 B B11 2 0.2093 0.0036 0.2897 1 B B12 2 0.2905 0.9959 0.7098 1 B B13 2 0.3028 0.8209 0.4399 1 B B14 2 0.3164 0.5937 0.1253 1 B B15 2 0.3547 0.6141 0.5995 1 B B16 2 0.3582 0.4277 0.7571 1 B B17 2 0.4478 0.9584 0.3278 1 B B18 2 0.4697 0.6695 0.0047 1 B B19 2 0.4908 0.9225 0.8720 1 O O20 2 0.0111 0.7342 0.9268 1 O O21 2 0.0197 0.4144 0.4008 1 O O22 2 0.0209 0.6116 0.2453 1 O O23 2 0.0410 0.9596 0.0448 1 O O24 2 0.0801 0.1641 0.5872 1 O O25 2 0.1065 0.0872 0.2351 1 O O26 2 0.1134 0.5337 0.8351 1 O O27 2 0.1478 0.3069 0.9605 1 O O28 2 0.1731 0.9779 0.7397 1 O O29 2 0.1973 0.9033 0.3820 1 O O30 2 0.2041 0.6345 0.1588 1 O O31 2 0.2080 0.4639 0.3234 1 O O32 2 0.2205 0.2823 0.4738 1 O O33 2 0.2786 0.7163 0.5247 1 O O34 2 0.2900 0.5314 0.6737 1 O O35 2 0.2964 0.3654 0.8415 1 O O36 2 0.3024 0.0957 0.6170 1 O O37 2 0.3266 0.0231 0.2602 1 O O38 2 0.3528 0.6930 0.0404 1 O O39 2 0.3869 0.4655 0.1652 1 O O40 2 0.3926 0.9116 0.7651 1 O O41 2 0.4206 0.8401 0.4146 1 O O42 2 0.4587 0.0402 0.9547 1 O O43 2 0.4792 0.3887 0.7540 1 O O44 2 0.4805 0.5908 0.6027 1 O O45 2 0.4890 0.2652 0.0732 1 ]
agm001980166
ClSm2Y
data_[Sm6Y3Cl3] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6551] _cell_length_b [3.6551] _cell_length_c [30.5993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2YCl] _chemical_formula_sum '[Sm6 Y3 Cl3]' _cell_volume [354.0241] _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 [ Sm Sm0 6 0.0000 0.0000 0.2606 1 Y Y1 3 -0.0000 -0.0000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.0000 1 ]
oqmd-9128369
NiSe2
data_[Ni6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4009] _cell_length_b [3.6316] _cell_length_c [4.8930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1325] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NiSe2] _chemical_formula_sum '[Ni6 Se12]' _cell_volume [326.9757] _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 [ Ni Ni0 4 0.1605 0.5000 0.5189 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Se Se2 4 0.0418 0.5000 0.2921 1 Se Se3 4 0.1218 0.0000 0.8061 1 Se Se4 4 0.2142 0.0000 0.2625 1 ]
agm001338182
HgInLuSn
data_[Lu4In4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4552] _cell_length_b [7.4552] _cell_length_c [7.4552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuInSnHg] _chemical_formula_sum '[Lu4 In4 Sn4 Hg4]' _cell_volume [414.3635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
agm001797531
AgNSe2Y
data_[Y1Ag1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1824] _cell_length_b [5.1824] _cell_length_c [4.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAgSe2N] _chemical_formula_sum '[Y1 Ag1 Se2 N1]' _cell_volume [108.2489] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6146289
Ni2PtYb
data_[Yb9Ni18Pt9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0361] _cell_length_b [5.0361] _cell_length_c [25.2679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YbNi2Pt] _chemical_formula_sum '[Yb9 Ni18 Pt9]' _cell_volume [555.0043] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.1399 1 Yb Yb1 3 0.0000 0.0000 0.0000 1 Ni Ni2 18 0.0035 0.5017 0.9163 1 Pt Pt3 6 0.0000 0.0000 0.3324 1 Pt Pt4 3 -0.0000 -0.0000 0.5000 1 ]
agm001670843
GeHSbSn2
data_[Sn2Ge1Sb1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7271] _cell_length_b [5.7271] _cell_length_c [3.4179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sn2GeSbH] _chemical_formula_sum '[Sn2 Ge1 Sb1 H1]' _cell_volume [112.1052] _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 [ Sn Sn0 2 0.0000 0.5000 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
agm2000116315
Cl3Na7
data_[Na7Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6mm] _cell_length_a [9.4019] _cell_length_b [9.4019] _cell_length_c [18.5795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [183] _chemical_formula_structural [Na7Cl3] _chemical_formula_sum '[Na7 Cl3]' _cell_volume [1422.3013] _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 6 0.2027 0.4053 0.4914 1 Na Na1 1 0.0000 0.0000 0.3808 1 Cl Cl2 2 0.3333 0.6667 0.5735 1 Cl Cl3 1 0.0000 0.0000 0.5238 1 ]
oqmd-9909011
DyGe3Ho2Ir2Ni
data_[Dy2Ho4Ni2Ge6Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8551] _cell_length_b [12.2396] _cell_length_c [7.0500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyHo2NiGe3Ir2] _chemical_formula_sum '[Dy2 Ho4 Ni2 Ge6 Ir4]' _cell_volume [332.6526] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5971 1 Ho Ho1 4 0.0000 0.2011 0.2010 1 Ni Ni2 2 0.0000 0.0000 0.0009 1 Ge Ge3 4 0.5000 0.1244 0.8758 1 Ge Ge4 2 0.5000 0.0000 0.2488 1 Ir Ir5 4 0.5000 0.1675 0.4998 1 ]
agm004095316
Cr2RhSb
data_[Cr8Sb4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2222] _cell_length_b [6.2222] _cell_length_c [6.2222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cr2SbRh] _chemical_formula_sum '[Cr8 Sb4 Rh4]' _cell_volume [240.9015] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
agm003520075
Bi8HgPa2
data_[Pa2Hg1Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6827] _cell_length_b [4.6827] _cell_length_c [15.8809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pa2HgBi8] _chemical_formula_sum '[Pa2 Hg1 Bi8]' _cell_volume [348.2336] _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 [ Pa Pa0 2 0.0000 0.0000 0.3338 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.5000 0.1680 1 Bi Bi3 2 0.0000 0.5000 0.5000 1 Bi Bi4 2 0.5000 0.5000 0.3322 1 ]
agm001407322
BiEuPbTm
data_[Eu4Tm4Bi4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8647] _cell_length_b [7.8647] _cell_length_c [7.8647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuTmBiPb] _chemical_formula_sum '[Eu4 Tm4 Bi4 Pb4]' _cell_volume [486.4583] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm002731838
BiSY2
data_[Y8Bi4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4075] _cell_length_b [7.4075] _cell_length_c [7.4075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2BiS] _chemical_formula_sum '[Y8 Bi4 S4]' _cell_volume [406.4650] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm004823660
Nd2ScSe4Tm
data_[Nd2Tm1Sc1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9807] _cell_length_b [4.0126] _cell_length_c [7.2941] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4903] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd2TmScSe4] _chemical_formula_sum '[Nd2 Tm1 Sc1 Se4]' _cell_volume [193.7698] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.5000 0.5000 1 Nd Nd1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Sc Sc3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2361 0.5000 0.2234 1 Se Se5 2 0.2532 0.0000 0.7733 1 ]
agm003944771
PPtSb
data_[Sb1P1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.7003] _cell_length_b [3.7003] _cell_length_c [4.9986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SbPPt] _chemical_formula_sum '[Sb1 P1 Pt1]' _cell_volume [59.2716] _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 [ Sb Sb0 1 0.3333 0.6667 0.6408 1 P P1 1 0.0000 0.0000 0.0637 1 Pt Pt2 1 0.6667 0.3333 0.2956 1 ]
agm002038234
BeInNa
data_[Na4Be4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1559] _cell_length_b [4.3539] _cell_length_c [14.7051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [NaBeIn] _chemical_formula_sum '[Na4 Be4 In4]' _cell_volume [266.0791] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.8120 1 Na Na1 2 0.5000 0.0000 0.4109 1 Be Be2 4 0.2498 0.0000 0.0207 1 In In3 2 0.0000 0.0000 0.5852 1 In In4 2 0.5000 0.0000 0.1887 1 ]
agm003492325
Ge2Li6Pb
data_[Li12Ge4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [8.1058] _cell_length_b [8.3348] _cell_length_c [4.5798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Li6Ge2Pb] _chemical_formula_sum '[Li12 Ge4 Pb2]' _cell_volume [309.4141] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0136 0.8256 0.0000 1 Li Li1 4 0.1557 0.9209 0.5000 1 Li Li2 4 0.1859 0.5987 0.5000 1 Ge Ge3 4 0.1609 0.2554 0.5000 1 Pb Pb4 2 0.0000 0.5000 0.0000 1 ]
agm005907030
CsNa3Rb3
data_[Cs2Rb6Na6] 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 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [12.4207] _cell_length_b [12.4207] _cell_length_c [7.1354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Cs(RbNa)3] _chemical_formula_sum '[Cs2 Rb6 Na6]' _cell_volume [953.3139] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.2500 1 Rb Rb1 6 0.0064 0.7637 0.2500 1 Na Na2 6 0.0851 0.6033 0.7500 1 ]
agm003544346
CePu3Ru3
data_[Ce6Pu18Ru18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.3991] _cell_length_b [6.3991] _cell_length_c [21.9012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce(PuRu)3] _chemical_formula_sum '[Ce6 Pu18 Ru18]' _cell_volume [776.6790] _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 [ Ce Ce0 6 0.0000 0.0000 0.3328 1 Pu Pu1 18 0.0021 0.6709 0.4734 1 Ru Ru2 18 0.0024 0.7471 0.9441 1 ]
agm001181257
ErNdPt4
data_[Nd4Er4Pt16] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7328] _cell_length_b [7.7328] _cell_length_c [7.7328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdErPt4] _chemical_formula_sum '[Nd4 Er4 Pt16]' _cell_volume [462.3997] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.2500 0.2500 0.7500 1 Pt Pt2 16 0.1246 0.1246 0.3754 1 ]