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agm002179282
GaPRu5
data_[Ga1P1Ru5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9908] _cell_length_b [3.9908] _cell_length_c [6.2838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaPRu5] _chemical_formula_sum '[Ga1 P1 Ru5]' _cell_volume [100.0774] _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 [ Ga Ga0 1 0.5000 0.5000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.5000 0.2854 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 ]
agm002593325
RuScSn3
data_[Sc1Sn3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1007] _cell_length_b [5.1007] _cell_length_c [5.1007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScSn3Ru] _chemical_formula_sum '[Sc1 Sn3 Ru1]' _cell_volume [132.7078] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
agm003138027
AuLaS2
data_[La2Au2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.4928] _cell_length_b [5.6694] _cell_length_c [10.1357] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LaAuS2] _chemical_formula_sum '[La2 Au2 S4]' _cell_volume [252.6511] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3079 0.7500 0.1250 1 Au Au1 2 0.0000 0.0000 0.5000 1 S S2 2 0.1050 0.2500 0.6875 1 S S3 2 0.2776 0.2500 0.0593 1 ]
agm004530236
AgAu3K2Sb4
data_[K2Ag1Sb4Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.8494] _cell_length_b [4.8494] _cell_length_c [11.4497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [K2AgSb4Au3] _chemical_formula_sum '[K2 Ag1 Sb4 Au3]' _cell_volume [269.2565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.7430 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.3696 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 Sb Sb4 1 0.5000 0.5000 0.0000 1 Au Au5 2 0.0000 0.5000 0.1322 1 Au Au6 1 0.0000 0.0000 0.5000 1 ]
agm002831637
Br2GaNb
data_[Nb4Ga4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.4828] _cell_length_b [9.4828] _cell_length_c [5.4634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbGaBr2] _chemical_formula_sum '[Nb4 Ga4 Br8]' _cell_volume [491.2899] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.1122 0.7500 0.1250 1 ]
agm004796877
Au4In2RbSn
data_[Rb3In6Sn3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7064] _cell_length_b [4.7064] _cell_length_c [33.0776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbIn2SnAu4] _chemical_formula_sum '[Rb3 In6 Sn3 Au12]' _cell_volume [634.5138] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.0000 1 In In1 6 0.0000 0.0000 0.2449 1 Sn Sn2 3 -0.0000 -0.0000 0.5000 1 Au Au3 6 0.0000 0.0000 0.1299 1 Au Au4 6 0.0000 0.0000 0.4097 1 ]
agm2000133048
Cl6ErMg2
data_[Er1Mg2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.6494] _cell_length_b [6.6494] _cell_length_c [17.7347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [ErMg2Cl6] _chemical_formula_sum '[Er1 Mg2 Cl6]' _cell_volume [679.0661] _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 0.5000 1 Mg Mg1 2 0.3333 0.6667 0.5000 1 Cl Cl2 6 0.0000 0.3480 0.4229 1 ]
oqmd-9157628
Fe3N3Sc4Y2
data_[Y8Sc16Fe12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5450] _cell_length_b [5.5058] _cell_length_c [13.8796] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1549] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y2Sc4(FeN)3] _chemical_formula_sum '[Y8 Sc16 Fe12 N12]' _cell_volume [707.2710] _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 0.0397 0.4167 0.3769 1 Sc Sc1 8 0.1140 0.0893 0.5887 1 Sc Sc2 8 0.2215 0.0810 0.9114 1 Fe Fe3 8 0.2462 0.3389 0.7493 1 Fe Fe4 4 0.0000 0.0805 0.7500 1 N N5 8 0.0849 0.2457 0.0003 1 N N6 4 0.2500 0.2500 0.5000 1 ]
agm004603364
C2Dy6SSe3
data_[Dy12C4Se6S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1778] _cell_length_b [3.8199] _cell_length_c [7.9775] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2297] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy6C2Se3S] _chemical_formula_sum '[Dy12 C4 Se6 S2]' _cell_volume [505.0846] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0201 0.0000 0.2543 1 Dy Dy1 4 0.1699 0.5000 0.1249 1 Dy Dy2 4 0.1777 0.5000 0.5580 1 Se Se3 4 0.1609 0.0000 0.8335 1 C C4 4 0.1683 0.0000 0.3336 1 Se Se5 2 0.0000 0.5000 0.5000 1 S S6 2 0.0000 0.5000 0.0000 1 ]
agm003667330
Au7LiNd4
data_[Li2Nd8Au14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8468] _cell_length_b [4.9177] _cell_length_c [9.3506] _cell_angle_alpha [90.0000] _cell_angle_beta [121.1895] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiNd4Au7] _chemical_formula_sum '[Li2 Nd8 Au14]' _cell_volume [584.0293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0627 0.5000 0.7504 1 Nd Nd2 4 0.2270 0.5000 0.2577 1 Au Au3 4 0.0994 0.0000 0.3420 1 Au Au4 4 0.1642 0.5000 0.5414 1 Au Au5 4 0.1885 0.0000 0.9902 1 Au Au6 2 0.0000 0.5000 0.0000 1 ]
agm005657171
AuRhTm
data_[Tm2Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7942] _cell_length_b [4.7942] _cell_length_c [5.6249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TmRhAu] _chemical_formula_sum '[Tm2 Rh2 Au2]' _cell_volume [111.9619] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.3333 0.6667 0.7500 1 Rh Rh1 2 0.3333 0.6667 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
oqmd-5990258
N2RbRe
data_[Rb4Re4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8722] _cell_length_b [5.8722] _cell_length_c [9.2640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbReN2] _chemical_formula_sum '[Rb4 Re4 N8]' _cell_volume [319.4445] _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 0.0000 0.0000 0.0000 1 Re Re1 4 0.0000 0.0000 0.5000 1 N N2 8 0.0181 0.7500 0.6250 1 ]
agm001076070
Ag4InLi2
data_[Li4In2Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1579] _cell_length_b [5.1579] _cell_length_c [13.7640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2InAg4] _chemical_formula_sum '[Li4 In2 Ag8]' _cell_volume [366.1724] _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 0.0000 0.0000 0.3956 1 In In1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.2004 1 Ag Ag3 4 0.0000 0.5000 0.0000 1 ]
agm003929468
Al2AuSe
data_[Al4Au2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5366] _cell_length_b [6.1061] _cell_length_c [7.6938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Al2AuSe] _chemical_formula_sum '[Al4 Au2 Se2]' _cell_volume [166.1441] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.2490 1 Au Au1 2 0.0000 0.5000 0.0000 1 Se Se2 2 0.0000 0.5000 0.5000 1 ]
agm003641740
CdIn4Tm5
data_[Tm5Cd1In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6896] _cell_length_b [3.6896] _cell_length_c [18.8132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm5CdIn4] _chemical_formula_sum '[Tm5 Cd1 In4]' _cell_volume [256.1079] _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 [ Tm Tm0 2 0.5000 0.5000 0.0972 1 Tm Tm1 2 0.5000 0.5000 0.2981 1 Tm Tm2 1 0.5000 0.5000 0.5000 1 Cd Cd3 1 0.0000 0.0000 0.0000 1 In In4 2 0.0000 0.0000 0.1968 1 In In5 2 0.0000 0.0000 0.3994 1 ]
agm003153540
RbTaZn
data_[Rb2Ta2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.2506] _cell_length_b [5.2506] _cell_length_c [8.0279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [RbTaZn] _chemical_formula_sum '[Rb2 Ta2 Zn2]' _cell_volume [191.6677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.3333 0.6667 0.0000 1 Rb Rb1 1 0.3333 0.6667 0.5000 1 Ta Ta2 2 0.6667 0.3333 0.3520 1 Zn Zn3 2 0.0000 0.0000 0.3318 1 ]
agm005470637
MoSb4Zr
data_[Zr4Sb16Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5256] _cell_length_b [8.5256] _cell_length_c [8.5256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrSb4Mo] _chemical_formula_sum '[Zr4 Sb16 Mo4]' _cell_volume [619.6925] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 Sb Sb1 16 0.1249 0.1249 0.6249 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 ]
agm005874438
PmSm3Y3
data_[Pm6Sm18Y18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.2531] _cell_length_b [6.2531] _cell_length_c [43.3579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm(SmY)3] _chemical_formula_sum '[Pm6 Sm18 Y18]' _cell_volume [1468.2021] _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 [ Pm Pm0 6 0.0000 0.0000 0.3333 1 Sm Sm1 18 0.0002 0.3315 0.1322 1 Y Y2 18 0.0001 0.6665 0.3996 1 ]
agm004493210
O12Pu3Rb2Sm
data_[Rb6Sm3Pu9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0124] _cell_length_b [8.0124] _cell_length_c [18.6579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2SmPu3O12] _chemical_formula_sum '[Rb6 Sm3 Pu9 O36]' _cell_volume [1037.3328] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0000 0.0000 0.3702 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Pu Pu2 9 0.0000 0.5000 0.5000 1 O O3 18 0.0444 0.5222 0.6026 1 O O4 18 0.0830 0.5415 0.8467 1 ]
agm001643516
Ba2CdHY
data_[Ba2Y1Cd1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0550] _cell_length_b [6.0550] _cell_length_c [4.4352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2YCdH] _chemical_formula_sum '[Ba2 Y1 Cd1 H1]' _cell_volume [162.6053] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm004155431
CaLi2Zr
data_[Li2Ca1Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2919] _cell_length_b [5.2919] _cell_length_c [3.3388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2CaZr] _chemical_formula_sum '[Li2 Ca1 Zr1]' _cell_volume [93.5035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 Zr Zr2 1 0.5000 0.5000 0.5000 1 ]
agm001439780
BiCd2NSr
data_[Sr1Cd2Bi1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8593] _cell_length_b [5.8593] _cell_length_c [6.5365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCd2BiN] _chemical_formula_sum '[Sr1 Cd2 Bi1 N1]' _cell_volume [224.4089] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm001595501
AuHfNiV2
data_[Hf1V2Ni1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6993] _cell_length_b [4.6993] _cell_length_c [4.4820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfV2NiAu] _chemical_formula_sum '[Hf1 V2 Ni1 Au1]' _cell_volume [98.9766] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 V V1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
agm001189226
AgHfV4
data_[Hf4V16Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2251] _cell_length_b [7.2251] _cell_length_c [7.2251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfV4Ag] _chemical_formula_sum '[Hf4 V16 Ag4]' _cell_volume [377.1655] _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 V V1 16 0.1283 0.1283 0.6283 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 ]
agm003763494
CPtTa6
data_[Ta6Pt1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9691] _cell_length_b [5.2835] _cell_length_c [5.4030] _cell_angle_alpha [97.8537] _cell_angle_beta [108.0564] _cell_angle_gamma [93.7172] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ta6PtC] _chemical_formula_sum '[Ta6 Pt1 C1]' _cell_volume [132.7319] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0585 0.7897 0.6412 1 Ta Ta1 2 0.2194 0.3513 0.9438 1 Ta Ta2 2 0.3926 0.9059 0.2333 1 Pt Pt3 1 0.5000 0.5000 0.5000 1 C C4 1 0.0000 0.0000 0.0000 1 ]
agm003787435
CrMn2Pt
data_[Mn6Cr3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7352] _cell_length_b [2.7352] _cell_length_c [24.8673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn2CrPt] _chemical_formula_sum '[Mn6 Cr3 Pt3]' _cell_volume [161.1136] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 6 0.0000 0.0000 0.2437 1 Cr Cr1 3 -0.0000 -0.0000 0.5000 1 Pt Pt2 3 0.0000 0.0000 0.0000 1 ]
agm005926831
Pt4TbTh2
data_[Tb4Th8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.7032] _cell_length_b [8.7032] _cell_length_c [8.5488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Tb(ThPt2)2] _chemical_formula_sum '[Tb4 Th8 Pt16]' _cell_volume [647.5368] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Th Th1 8 0.1254 0.7500 0.6250 1 Pt Pt2 16 0.0798 0.6666 0.9604 1 ]
mp-950995
ILi6PS5
data_[Li24P4S20I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [12.5831] _cell_length_b [7.2795] _cell_length_c [12.3797] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4110] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [Li6PS5I] _chemical_formula_sum '[Li24 P4 S20 I4]' _cell_volume [1069.5132] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0054 0.3154 0.6072 1 Li Li1 4 0.0168 0.0621 0.3513 1 Li Li2 4 0.0186 0.4534 0.3540 1 Li Li3 4 0.1889 0.0100 0.1176 1 Li Li4 4 0.2098 0.4904 0.1186 1 Li Li5 4 0.2909 0.2499 0.4453 1 P P6 4 0.2532 0.2452 0.8786 1 S S7 4 0.0792 0.2430 0.8152 1 S S8 4 0.1267 0.2554 0.5016 1 S S9 4 0.3048 0.2408 0.0550 1 S S10 4 0.3125 0.0137 0.8217 1 S S11 4 0.3134 0.4796 0.8254 1 I I12 4 0.0098 0.2677 0.1362 1 ]
oqmd-9757182
C2Ir2N2TbY
data_[Tb1Y1Ir2C2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7323] _cell_length_b [3.7323] _cell_length_c [7.3216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TbYIr2(CN)2] _chemical_formula_sum '[Tb1 Y1 Ir2 C2 N2]' _cell_volume [101.9895] _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 [ Tb Tb0 1 0.0000 0.0000 0.1673 1 Y Y1 1 0.5000 0.5000 0.8332 1 Ir Ir2 2 0.0000 0.5000 0.5004 1 C C3 1 0.0000 0.0000 0.6596 1 C C4 1 0.5000 0.5000 0.3398 1 N N5 1 0.0000 0.0000 0.8497 1 N N6 1 0.5000 0.5000 0.1496 1 ]
agm004437026
NiPRe2
data_[Re4Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9206] _cell_length_b [4.2081] _cell_length_c [8.3939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Re2NiP] _chemical_formula_sum '[Re4 Ni2 P2]' _cell_volume [103.1631] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.0000 0.0260 1 Re Re1 2 0.0000 0.5000 0.2473 1 Ni Ni2 2 0.0000 0.0000 0.4672 1 P P3 2 0.0000 0.5000 0.7595 1 ]
agm006182644
SiTc4
data_[Si1Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3371] _cell_length_b [4.3371] _cell_length_c [4.3371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiTc4] _chemical_formula_sum '[Si1 Tc4]' _cell_volume [81.5829] _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 3 0.0000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 ]
agm005917987
Pd12SmTb3
data_[Tb3Sm1Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1334] _cell_length_b [4.1334] _cell_length_c [16.6534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb3SmPd12] _chemical_formula_sum '[Tb3 Sm1 Pd12]' _cell_volume [284.5275] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2515 1 Tb Tb1 1 0.0000 0.0000 0.5000 1 Sm Sm2 1 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.0000 0.5000 0.1271 1 Pd Pd4 4 0.0000 0.5000 0.3756 1 Pd Pd5 2 0.5000 0.5000 0.2512 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
agm004559947
CeLi2Rb2S4
data_[Rb4Li4Ce2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0469] _cell_length_b [4.1850] _cell_length_c [7.7016] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6702] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Li2CeS4] _chemical_formula_sum '[Rb4 Li4 Ce2 S8]' _cell_volume [456.6775] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1390 0.0000 0.5649 1 Li Li1 4 0.1810 0.5000 0.9886 1 Ce Ce2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0170 0.5000 0.7772 1 S S4 4 0.1926 0.0000 0.1559 1 ]
agm001297193
CdLuPmPt
data_[Pm4Lu4Cd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Lu 1.2700 1.7500 1.0010 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2297] _cell_length_b [7.2297] _cell_length_c [7.2297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmLuCdPt] _chemical_formula_sum '[Pm4 Lu4 Cd4 Pt4]' _cell_volume [377.8838] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm003792596
Cl2CoSb
data_[Co2Sb2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.7093] _cell_length_b [5.9012] _cell_length_c [8.6625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [CoSbCl2] _chemical_formula_sum '[Co2 Sb2 Cl4]' _cell_volume [189.6134] _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 [ Co Co0 2 0.0000 0.0000 0.5046 1 Sb Sb1 2 0.0000 0.5000 0.2932 1 Cl Cl2 2 0.0000 0.0000 0.0504 1 Cl Cl3 2 0.0000 0.5000 0.6517 1 ]
agm006019643
Al12Tb4Tc
data_[Tb8Al24Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.6892] _cell_length_b [8.6892] _cell_length_c [8.6892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Tb4Al12Tc] _chemical_formula_sum '[Tb8 Al24 Tc2]' _cell_volume [656.0635] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2500 1 Al Al1 12 0.0000 0.0000 0.2877 1 Al Al2 12 0.0000 0.2500 0.5000 1 Tc Tc3 2 0.0000 0.0000 0.0000 1 ]
agm001949040
AlLuTe2
data_[Lu3Al3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0100] _cell_length_b [4.0100] _cell_length_c [27.1868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LuAlTe2] _chemical_formula_sum '[Lu3 Al3 Te6]' _cell_volume [378.5882] _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 [ Lu Lu0 3 0.0000 0.0000 0.0000 1 Al Al1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.1092 1 ]
agm002052435
AuCaSbW2
data_[Ca1Sb1W2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.1564] _cell_length_b [3.7844] _cell_length_c [6.7470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0956] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaSbW2Au] _chemical_formula_sum '[Ca1 Sb1 W2 Au1]' _cell_volume [106.1247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.6839 0.0000 0.1663 1 Sb Sb1 1 0.1879 0.5000 0.4084 1 W W2 1 0.2639 0.0000 0.7033 1 W W3 1 0.6985 0.5000 0.7001 1 Au Au4 1 0.1760 0.5000 0.0001 1 ]
agm006105712
In6NaTl12
data_[Na3Tl36In18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [13.2713] _cell_length_b [13.2713] _cell_length_c [11.2895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na(Tl2In)6] _chemical_formula_sum '[Na3 Tl36 In18]' _cell_volume [1721.9853] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Tl Tl1 18 0.0000 0.2593 0.0000 1 Tl Tl2 18 0.0725 0.5362 0.1167 1 In In3 18 0.0830 0.1660 0.7546 1 ]
agm005927354
In2IrTm2
data_[Tm4In4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4181] _cell_length_b [3.4181] _cell_length_c [20.1046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tm2In2Ir] _chemical_formula_sum '[Tm4 In4 Ir2]' _cell_volume [234.8899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.4188 1 In In1 4 0.0000 0.0000 0.1966 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 ]
agm1000004959
NiSe
data_[Ni2Se2] 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 [Pm] _cell_length_a [16.0849] _cell_length_b [5.0338] _cell_length_c [16.0849] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [NiSe] _chemical_formula_sum '[Ni2 Se2]' _cell_volume [1127.8887] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.4813 0.2520 0.4252 1 Se Se1 2 0.5187 0.2662 0.5748 1 ]
agm004860022
As2Ce4STe
data_[Ce16Te4As8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.4599] _cell_length_b [8.5525] _cell_length_c [12.0341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Ce4TeAs2S] _chemical_formula_sum '[Ce16 Te4 As8 S4]' _cell_volume [870.7098] _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 8 0.0000 0.0154 0.7478 1 Ce Ce1 8 0.2460 0.2500 0.5077 1 Te Te2 4 0.2500 0.2500 0.2500 1 As As3 4 0.0000 0.0000 0.0000 1 As As4 4 0.2500 0.2500 0.7500 1 S S5 4 0.0000 0.0000 0.5000 1 ]
agm005152784
Er5HoScY2
data_[Y8Ho4Er20Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5131] _cell_length_b [19.6298] _cell_length_c [10.3283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Y2HoEr5Sc] _chemical_formula_sum '[Y8 Ho4 Er20 Sc4]' _cell_volume [1117.7316] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.1110 0.3145 1 Y Y1 4 0.0000 0.1132 0.7356 1 Ho Ho2 4 0.0000 0.4107 0.4574 1 Er Er3 4 0.0000 0.0191 0.0194 1 Er Er4 4 0.0000 0.2772 0.3185 1 Er Er5 4 0.0000 0.2998 0.7046 1 Er Er6 4 0.0000 0.3798 0.0208 1 Er Er7 4 0.0000 0.4816 0.7391 1 Sc Sc8 4 0.0000 0.1968 0.0141 1 ]
agm005054231
MnPaS4Tl
data_[Pa2Mn2Tl2S8] 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 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5143] _cell_length_b [6.4366] _cell_length_c [8.9345] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PaMnTlS4] _chemical_formula_sum '[Pa2 Mn2 Tl2 S8]' _cell_volume [353.1120] _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 [ Pa Pa0 2 0.2298 0.2500 0.5521 1 Mn Mn1 2 0.2227 0.7500 0.3263 1 Tl Tl2 2 0.2820 0.2500 0.0605 1 S S3 4 0.0269 0.5122 0.6968 1 S S4 2 0.4435 0.7500 0.1728 1 S S5 2 0.4597 0.7500 0.5834 1 ]
agm004655693
DyLa2Pr3Sm6
data_[La4Pr6Sm12Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3526] _cell_length_b [11.0038] _cell_length_c [12.1325] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0873] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pr3Sm6Dy] _chemical_formula_sum '[La4 Pr6 Sm12 Dy2]' _cell_volume [834.9841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3335 0.0000 1 Pr Pr1 4 0.0000 0.1665 0.5000 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Sm Sm3 8 0.2491 0.8340 0.2496 1 Sm Sm4 4 0.2490 0.0000 0.7503 1 Dy Dy5 2 0.0000 0.0000 0.0000 1 ]
agm003414740
Ho2TbTe3
data_[Tb2Ho4Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3831] _cell_length_b [6.1253] _cell_length_c [12.9763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TbHo2Te3] _chemical_formula_sum '[Tb2 Ho4 Te6]' _cell_volume [348.3832] _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 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.1624 1 Te Te2 4 0.0000 0.5000 0.1698 1 Te Te3 2 0.0000 0.5000 0.5000 1 ]
agm004982256
ErNd6Sm2Th
data_[Nd24Sm8Er4Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2989] _cell_length_b [15.1206] _cell_length_c [9.9387] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2513] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd6Sm2ErTh] _chemical_formula_sum '[Nd24 Sm8 Er4 Th4]' _cell_volume [1379.2508] _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 8 0.0692 0.1806 0.9443 1 Nd Nd1 8 0.0972 0.3962 0.1200 1 Nd Nd2 8 0.2055 0.2178 0.3118 1 Sm Sm3 8 0.2422 0.0455 0.5473 1 Er Er4 4 0.0000 0.4068 0.7500 1 Th Th5 4 0.0000 0.0219 0.2500 1 ]
agm001545511
Os2PPdSi
data_[Si1P1Os2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3455] _cell_length_b [4.3455] _cell_length_c [4.4585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiPOs2Pd] _chemical_formula_sum '[Si1 P1 Os2 Pd1]' _cell_volume [84.1907] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 Os Os2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
agm004135087
CdClFe2
data_[Cd2Fe4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6695] _cell_length_b [2.9704] _cell_length_c [7.5175] _cell_angle_alpha [90.0000] _cell_angle_beta [129.0323] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CdFe2Cl] _chemical_formula_sum '[Cd2 Fe4 Cl2]' _cell_volume [167.7274] _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 Fe Fe1 4 0.1529 0.0000 0.3463 1 Cl Cl2 2 0.0000 0.5000 0.0000 1 ]
oqmd-2311246
Ag2BeTi
data_[Ti4Be4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2145] _cell_length_b [6.2145] _cell_length_c [6.2145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiBeAg2] _chemical_formula_sum '[Ti4 Be4 Ag8]' _cell_volume [240.0094] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
agm003721949
GaLi3Rh
data_[Li12Ga4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2044] _cell_length_b [9.3325] _cell_length_c [5.0708] _cell_angle_alpha [90.0000] _cell_angle_beta [104.3217] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3GaRh] _chemical_formula_sum '[Li12 Ga4 Rh4]' _cell_volume [330.3391] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1720 0.2547 0.2006 1 Li Li1 4 0.0147 0.5000 0.7595 1 Ga Ga2 4 0.1613 0.0000 0.4108 1 Rh Rh3 4 0.1658 0.0000 0.9056 1 ]
agm002645306
Be2FSr
data_[Sr4Be8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8757] _cell_length_b [6.8757] _cell_length_c [6.8757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrBe2F] _chemical_formula_sum '[Sr4 Be8 F4]' _cell_volume [325.0544] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Be Be1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
oqmd-9013489
Cr4Ga3Mn2N3
data_[Mn8Cr16Ga12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.6919] _cell_length_b [5.0447] _cell_length_c [12.6382] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3526] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mn2Cr4(GaN)3] _chemical_formula_sum '[Mn8 Cr16 Ga12 N12]' _cell_volume [539.1720] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.0540 0.4152 0.9082 1 Cr Cr1 8 0.1100 0.0827 0.0795 1 Cr Cr2 8 0.2230 0.0833 0.4206 1 Ga Ga3 8 0.1731 0.4121 0.2493 1 Ga Ga4 4 0.0000 0.0676 0.7500 1 N N5 8 0.0821 0.2538 0.5002 1 N N6 4 0.2500 0.2500 0.0000 1 ]
agm001842949
DySmTc
data_[Sm2Dy2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4916] _cell_length_b [3.4916] _cell_length_c [12.7035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SmDyTc] _chemical_formula_sum '[Sm2 Dy2 Tc2]' _cell_volume [154.8701] _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 0.0362 1 Dy Dy1 2 0.0000 0.0000 0.2949 1 Tc Tc2 2 0.0000 0.0000 0.6688 1 ]
agm005820094
CdHo6Tb2
data_[Tb2Ho6Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5585] _cell_length_b [3.5585] _cell_length_c [25.3703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Tb2Ho6Cd] _chemical_formula_sum '[Tb2 Ho6 Cd1]' _cell_volume [278.2208] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3333 0.6667 0.3237 1 Ho Ho1 2 0.0000 0.0000 0.2103 1 Ho Ho2 2 0.0000 0.0000 0.4337 1 Ho Ho3 2 0.3333 0.6667 0.9004 1 Cd Cd4 1 0.0000 0.0000 0.0000 1 ]
agm001433600
ClMo2WZn
data_[Zn1Mo2W1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9187] _cell_length_b [4.9187] _cell_length_c [4.7088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnMo2WCl] _chemical_formula_sum '[Zn1 Mo2 W1 Cl1]' _cell_volume [113.9230] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
oqmd-4725342
NiOSSr
data_[Sr8Ni8S8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [6.9031] _cell_length_b [6.9160] _cell_length_c [12.1614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [73] _chemical_formula_structural [SrNiSO] _chemical_formula_sum '[Sr8 Ni8 S8 O8]' _cell_volume [580.6090] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2498 0.0000 0.2500 1 Ni Ni1 8 0.0000 0.2500 0.0468 1 S S2 8 0.2500 0.0094 0.0000 1 O O3 8 0.0000 0.2500 0.2086 1 ]
agm004921364
Br6GeHgRb2
data_[Rb6Hg3Ge3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.9959] _cell_length_b [7.9959] _cell_length_c [23.4634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Rb2HgGeBr6] _chemical_formula_sum '[Rb6 Hg3 Ge3 Br18]' _cell_volume [1299.1364] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.4771 1 Rb Rb1 3 0.0000 0.0000 0.9628 1 Hg Hg2 3 0.0000 0.0000 0.7376 1 Ge Ge3 3 0.0000 0.0000 0.1913 1 Br Br4 9 0.0272 0.5990 0.9122 1 Br Br5 9 0.0705 0.3520 0.7445 1 ]
agm005625048
BiHSc2
data_[Sc4Bi2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2893] _cell_length_b [4.2893] _cell_length_c [8.0466] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Sc2BiH] _chemical_formula_sum '[Sc4 Bi2 H2]' _cell_volume [148.0443] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.0000 0.5000 0.6607 1 Bi Bi2 2 0.0000 0.5000 0.2891 1 H H3 2 0.0000 0.5000 0.9214 1 ]
agm005145829
Nd2O5PbPd
data_[Nd4Pd2Pb2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7873] _cell_length_b [6.7873] _cell_length_c [5.8999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Nd2PdPbO5] _chemical_formula_sum '[Nd4 Pd2 Pb2 O10]' _cell_volume [271.7911] _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 0.1730 0.3270 0.5000 1 Pd Pd1 2 0.0000 0.5000 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 8 0.1412 0.6412 0.2518 1 O O4 2 0.0000 0.0000 0.5000 1 ]
agm003473775
Bi2PbS5
data_[Bi8Pb4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.6220] _cell_length_b [15.0506] _cell_length_c [12.5478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Bi2PbS5] _chemical_formula_sum '[Bi8 Pb4 S20]' _cell_volume [1061.7354] _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 [ Bi Bi0 8 0.0000 0.1677 0.5710 1 Pb Pb1 4 0.0000 0.1735 0.2500 1 S S2 8 0.0000 0.0250 0.0800 1 S S3 8 0.0000 0.2993 0.0779 1 S S4 4 0.0000 0.2727 0.7500 1 ]
agm005142342
Ca2Li5Mg2Na
data_[Na2Li10Ca4Mg4] 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 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.1691] _cell_length_b [11.1691] _cell_length_c [4.4397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [NaLi5(CaMg)2] _chemical_formula_sum '[Na2 Li10 Ca4 Mg4]' _cell_volume [553.8443] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Li Li1 8 0.0636 0.7872 0.5000 1 Li Li2 2 0.0000 0.5000 0.5000 1 Ca Ca3 4 0.1809 0.3191 0.0000 1 Mg Mg4 4 0.1117 0.6117 0.0000 1 ]
agm006183517
BOs4
data_[B1Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0566] _cell_length_b [4.0566] _cell_length_c [4.0566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BOs4] _chemical_formula_sum '[B1 Os4]' _cell_volume [66.7548] _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 [ B B0 1 0.5000 0.5000 0.5000 1 Os Os1 3 0.0000 0.5000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 ]
oqmd-6085965
AuCd3Nd3Pd2
data_[Nd3Cd3Pd2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.7965] _cell_length_b [7.7965] _cell_length_c [4.0493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Nd3Cd3Pd2Au] _chemical_formula_sum '[Nd3 Cd3 Pd2 Au1]' _cell_volume [213.1599] _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 3 0.0000 0.4086 0.5000 1 Cd Cd1 3 0.0000 0.7397 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
agm001118311
BrTcTh2
data_[Th2Tc1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4443] _cell_length_b [3.4443] _cell_length_c [8.5143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th2TcBr] _chemical_formula_sum '[Th2 Tc1 Br1]' _cell_volume [101.0036] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.2132 1 Tc Tc1 1 0.5000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
agm002626629
As3HgZn
data_[Zn1Hg1As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2202] _cell_length_b [5.2202] _cell_length_c [5.2202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnHgAs3] _chemical_formula_sum '[Zn1 Hg1 As3]' _cell_volume [142.2500] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 As As2 3 0.0000 0.0000 0.5000 1 ]
agm005496125
Ta3Zn
data_[Ta12Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9993] _cell_length_b [3.9993] _cell_length_c [17.3928] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta3Zn] _chemical_formula_sum '[Ta12 Zn4]' _cell_volume [278.1804] _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 [ Ta Ta0 4 0.0000 0.0000 0.1244 1 Ta Ta1 4 0.0000 0.5000 0.0000 1 Ta Ta2 4 0.0000 0.5000 0.2500 1 Zn Zn3 4 0.0000 0.0000 0.3743 1 ]
agm2000013818
MgSe
data_[Mg4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [13.4260] _cell_length_b [3.6637] _cell_length_c [17.3185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [MgSe] _chemical_formula_sum '[Mg4 Se4]' _cell_volume [851.8730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.2500 0.0000 0.9376 1 Se Se2 4 0.1101 0.5000 0.9331 1 ]
agm004032094
Al2ClRu
data_[Al2Ru1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9350] _cell_length_b [4.5139] _cell_length_c [4.7485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Al2RuCl] _chemical_formula_sum '[Al2 Ru1 Cl1]' _cell_volume [62.9100] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Al Al1 1 0.5000 0.5000 0.0000 1 Ru Ru2 1 0.0000 0.5000 0.5000 1 Cl Cl3 1 0.5000 0.0000 0.5000 1 ]
agm001768912
ClIS2W
data_[W1S2I1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7562] _cell_length_b [4.7562] _cell_length_c [4.8339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [WS2ICl] _chemical_formula_sum '[W1 S2 I1 Cl1]' _cell_volume [109.3516] _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 [ W W0 1 0.0000 0.0000 0.0000 1 S S1 2 0.0000 0.5000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
agm005034876
Ac3HIrPd
data_[Ac6H2Ir2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.7882] _cell_length_b [4.2464] _cell_length_c [9.3318] _cell_angle_alpha [90.0000] _cell_angle_beta [101.3655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ac3HIrPd] _chemical_formula_sum '[Ac6 H2 Ir2 Pd2]' _cell_volume [341.4193] _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 0.1030 0.7500 0.8549 1 Ac Ac1 2 0.2088 0.2500 0.5156 1 Ac Ac2 2 0.4237 0.2500 0.1625 1 H H3 2 0.0773 0.7500 0.5752 1 Pd Pd4 2 0.1720 0.7500 0.2349 1 Ir Ir5 2 0.3317 0.2500 0.8318 1 ]
oqmd-2010251
HfLiO3
data_[Li4Hf4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5351] _cell_length_b [6.7584] _cell_length_c [5.0008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiHfO3] _chemical_formula_sum '[Li4 Hf4 O12]' _cell_volume [187.0731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.1100 0.7500 0.9703 1 O O2 8 0.1746 0.0709 0.1756 1 O O3 4 0.0642 0.2500 0.6726 1 ]
mp-1046770
Cr2GaO7Sr2
data_[Sr8Cr8Ga4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [24.7454] _cell_length_b [5.3613] _cell_length_c [5.2941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Sr2Cr2GaO7] _chemical_formula_sum '[Sr8 Cr8 Ga4 O28]' _cell_volume [702.3537] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.1558 0.5084 0.9965 1 Cr Cr1 8 0.0743 0.0033 0.9951 1 Ga Ga2 4 0.2500 0.0699 0.0446 1 O O3 8 0.0769 0.7473 0.2463 1 O O4 8 0.0791 0.2480 0.2449 1 O O5 8 0.1780 0.5303 0.4830 1 O O6 4 0.2500 0.1018 0.4048 1 ]
agm003560946
Er3P4Pa
data_[Er6Pa2P8] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.9140] _cell_length_b [11.1951] _cell_length_c [3.9691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Er3PaP4] _chemical_formula_sum '[Er6 Pa2 P8]' _cell_volume [351.6499] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.0000 1 Er Er1 2 0.0000 0.5000 0.5000 1 Pa Pa2 2 0.0000 0.0000 0.5000 1 P P3 4 0.0000 0.2479 0.5000 1 P P4 4 0.2489 0.0000 0.0000 1 ]
agm001124649
GdPm2Y
data_[Pm2Gd1Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6210] _cell_length_b [3.6210] _cell_length_c [10.1931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2GdY] _chemical_formula_sum '[Pm2 Gd1 Y1]' _cell_volume [133.6508] _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 2 0.0000 0.0000 0.2508 1 Gd Gd1 1 0.5000 0.5000 0.0000 1 Y Y2 1 0.5000 0.5000 0.5000 1 ]
oqmd-9879236
Ag2Hg3La2NdPd
data_[La4Nd2Ag4Hg6Pd2] 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 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0070] _cell_length_b [13.8671] _cell_length_c [8.0604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [La2NdAg2Hg3Pd] _chemical_formula_sum '[La4 Nd2 Ag4 Hg6 Pd2]' _cell_volume [447.8830] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1936 0.8077 1 Nd Nd1 2 0.0000 0.0000 0.3866 1 Ag Ag2 4 0.5000 0.1656 0.4997 1 Hg Hg3 4 0.5000 0.1309 0.1340 1 Hg Hg4 2 0.5000 0.0000 0.7331 1 Pd Pd5 2 0.0000 0.0000 0.9977 1 ]
agm005985820
ScTb3Tm7
data_[Tb3Tm7Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6978] _cell_length_b [5.3615] _cell_length_c [9.7591] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb3Tm7Sc] _chemical_formula_sum '[Tb3 Tm7 Sc1]' _cell_volume [339.8414] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2306 0.5000 0.0216 1 Tb Tb1 1 0.5000 0.0000 0.5000 1 Tm Tm2 2 0.0349 0.0000 0.1733 1 Tm Tm3 2 0.1853 0.5000 0.3764 1 Tm Tm4 2 0.3334 0.5000 0.7155 1 Tm Tm5 1 0.5000 0.0000 0.0000 1 Sc Sc6 1 0.0000 0.0000 0.5000 1 ]
agm003318069
F2H7S2
data_[H14S4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1870] _cell_length_b [8.6014] _cell_length_c [4.4960] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9869] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [H7(SF)2] _chemical_formula_sum '[H14 S4 F4]' _cell_volume [243.1144] _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 [ H H0 8 0.1276 0.1863 0.2496 1 H H1 4 0.1461 0.5000 0.3272 1 H H2 2 0.0000 0.0000 0.5000 1 S S3 4 0.1770 0.0000 0.3663 1 F F4 4 0.0000 0.2730 0.0000 1 ]
agm004761658
K2Se4SnTm
data_[K4Tm2Sn2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.2439] _cell_length_b [8.2439] _cell_length_c [7.3379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [K2TmSnSe4] _chemical_formula_sum '[K4 Tm2 Sn2 Se8]' _cell_volume [498.7045] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.0000 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.1741 0.1741 0.2477 1 ]
agm005972587
Ac4Hg3In
data_[Ac8In2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.7295] _cell_length_b [5.7295] _cell_length_c [16.3479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac4InHg3] _chemical_formula_sum '[Ac8 In2 Hg6]' _cell_volume [536.6626] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.0000 0.5000 0.1254 1 In In1 2 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.2505 1 Hg Hg3 2 0.0000 0.0000 0.0000 1 ]
agm002452159
Co3MoTe
data_[Co3Te1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5543] _cell_length_b [4.5543] _cell_length_c [4.5543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Co3TeMo] _chemical_formula_sum '[Co3 Te1 Mo1]' _cell_volume [94.4647] _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 [ Co Co0 3 0.0000 0.0000 0.5000 1 Te Te1 1 0.0000 0.0000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
agm004640127
HI3P2Sr6
data_[Sr12P4H2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6144] _cell_length_b [13.2303] _cell_length_c [8.3073] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr6P2HI3] _chemical_formula_sum '[Sr12 P4 H2 I6]' _cell_volume [797.0838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2374 0.1689 0.2022 1 Sr Sr1 4 0.2317 0.5000 0.1968 1 P P2 4 0.0000 0.3330 0.0000 1 H H3 2 0.0000 0.0000 0.0000 1 I I4 4 0.0000 0.1655 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
agm004918099
CuS8TbY4
data_[Tb3Y12Cu3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.9324] _cell_length_b [7.9324] _cell_length_c [19.4589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbY4CuS8] _chemical_formula_sum '[Tb3 Y12 Cu3 S24]' _cell_volume [1060.3829] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0049 1 Y Y1 9 0.1730 0.3460 0.8318 1 Y Y2 3 0.0000 0.0000 0.6251 1 Cu Cu3 3 0.0000 0.0000 0.3744 1 S S4 9 0.0037 0.5018 0.7507 1 S S5 9 0.1784 0.3568 0.5801 1 S S6 3 0.0000 0.0000 0.2485 1 S S7 3 0.0000 0.0000 0.7591 1 ]
agm001322719
CeLuPmY
data_[Ce4Pm4Y4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0285] _cell_length_b [8.0285] _cell_length_c [8.0285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmYLu] _chemical_formula_sum '[Ce4 Pm4 Y4 Lu4]' _cell_volume [517.4998] _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 Pm Pm1 4 0.0000 0.0000 0.5000 1 Y Y2 4 0.2500 0.2500 0.7500 1 Lu Lu3 4 0.0000 0.0000 0.0000 1 ]
agm005260403
CrMg6O8Si
data_[Mg6Cr1Si1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3835] _cell_length_b [4.3835] _cell_length_c [8.5411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg6CrSiO8] _chemical_formula_sum '[Mg6 Cr1 Si1 O8]' _cell_volume [164.1168] _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 4 0.0000 0.5000 0.2531 1 Mg Mg1 1 0.5000 0.5000 0.0000 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 Cr Cr3 1 0.0000 0.0000 0.5000 1 Si Si4 1 0.0000 0.0000 0.0000 1 O O5 2 0.0000 0.0000 0.2566 1 O O6 2 0.0000 0.5000 0.0000 1 O O7 2 0.0000 0.5000 0.5000 1 O O8 2 0.5000 0.5000 0.2489 1 ]
agm005988313
Ir8Nd3Np
data_[Nd9Np3Ir24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Np 1.3600 1.7500 1.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.4192] _cell_length_b [5.4192] _cell_length_c [26.5077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Nd3NpIr8] _chemical_formula_sum '[Nd9 Np3 Ir24]' _cell_volume [674.1715] _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 Nd Nd1 3 0.0000 0.0000 0.3746 1 Nd Nd2 3 0.0000 0.0000 0.4998 1 Np Np3 3 0.0000 0.0000 0.8755 1 Ir Ir4 9 0.0030 0.5015 0.4389 1 Ir Ir5 9 0.1679 0.3358 0.2694 1 Ir Ir6 3 0.0000 0.0000 0.1876 1 Ir Ir7 3 0.0000 0.0000 0.6876 1 ]
oqmd-8970610
CuS3TcTl
data_[Tl4Cu4Tc4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Tc 1.9000 1.3500 0.7417 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [13.9557] _cell_length_b [3.6356] _cell_length_c [9.6350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TlCuTcS3] _chemical_formula_sum '[Tl4 Cu4 Tc4 S12]' _cell_volume [488.8468] _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 0.2424 0.2500 0.5590 1 Tc Tc1 4 0.0096 0.2500 0.8237 1 Cu Cu2 4 0.0152 0.7500 0.5988 1 S S3 4 0.0731 0.2500 0.0635 1 S S4 4 0.0899 0.7500 0.3760 1 S S5 4 0.1205 0.7500 0.7749 1 ]
agm004392887
InNiRh2
data_[In2Ni2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.9030] _cell_length_b [2.8611] _cell_length_c [4.7937] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5302] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [InNiRh2] _chemical_formula_sum '[In2 Ni2 Rh4]' _cell_volume [119.6458] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Rh Rh2 4 0.2455 0.0000 0.2304 1 ]
agm005274670
SbYb
data_[Yb4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2569] _cell_length_b [6.2569] _cell_length_c [6.2569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbSb] _chemical_formula_sum '[Yb4 Sb4]' _cell_volume [244.9535] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 ]
agm005193211
HoRuSnTm
data_[Ho1Tm1Sn1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3679] _cell_length_b [3.3679] _cell_length_c [8.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HoTmSnRu] _chemical_formula_sum '[Ho1 Tm1 Sn1 Ru1]' _cell_volume [91.6537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 1 0.5000 0.5000 0.7769 1 Tm Tm1 1 0.5000 0.5000 0.3658 1 Sn Sn2 1 0.0000 0.0000 0.0739 1 Ru Ru3 1 0.0000 0.0000 0.5680 1 ]
agm005926548
Ge3PdTb3
data_[Tb12Ge12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7344] _cell_length_b [4.3190] _cell_length_c [13.9793] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7942] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Ge3Pd] _chemical_formula_sum '[Tb12 Ge12 Pd4]' _cell_volume [609.8187] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0296 0.5000 0.3790 1 Tb Tb1 4 0.1007 0.5000 0.9225 1 Tb Tb2 4 0.2404 0.5000 0.2271 1 Ge Ge3 4 0.0310 0.0000 0.2316 1 Ge Ge4 4 0.1226 0.0000 0.0757 1 Ge Ge5 4 0.1264 0.0000 0.5479 1 Pd Pd6 4 0.2426 0.0000 0.3998 1 ]
agm005636811
CoGaNb
data_[Nb6Ga6Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1407] _cell_length_b [4.1407] _cell_length_c [18.2782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [NbGaCo] _chemical_formula_sum '[Nb6 Ga6 Co6]' _cell_volume [271.3986] _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 [ Nb Nb0 3 0.0000 0.0000 0.0067 1 Nb Nb1 3 0.0000 0.0000 0.8430 1 Ga Ga2 3 0.0000 0.0000 0.4242 1 Ga Ga3 3 0.0000 0.0000 0.5916 1 Co Co4 3 0.0000 0.0000 0.1398 1 Co Co5 3 0.0000 0.0000 0.2857 1 ]
agm003294977
AlMg2
data_[Mg8Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6267] _cell_length_b [4.8556] _cell_length_c [9.0276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg2Al] _chemical_formula_sum '[Mg8 Al4]' _cell_volume [246.6397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1288 0.2500 0.8293 1 Mg Mg1 4 0.1662 0.2500 0.4893 1 Al Al2 4 0.1868 0.2500 0.1687 1 ]
agm001839134
BiNaPm
data_[Na2Pm2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5390] _cell_length_b [3.5390] _cell_length_c [15.6506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NaPmBi] _chemical_formula_sum '[Na2 Pm2 Bi2]' _cell_volume [196.0197] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0125 1 Pm Pm1 2 0.0000 0.0000 0.3170 1 Bi Bi2 2 0.0000 0.0000 0.6705 1 ]
oqmd-6830975
AgBr6MnRb2
data_[Rb8Mn4Ag4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7687] _cell_length_b [10.7687] _cell_length_c [10.7687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2MnAgBr6] _chemical_formula_sum '[Rb8 Mn4 Ag4 Br24]' _cell_volume [1248.7973] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2604 1 ]
agm002599970
LaSi3Te
data_[La1Si3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5639] _cell_length_b [5.5639] _cell_length_c [5.5639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaSi3Te] _chemical_formula_sum '[La1 Si3 Te1]' _cell_volume [172.2452] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Si Si1 3 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
agm003911886
BeW2Zn
data_[Be3Zn3W6] 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 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7657] _cell_length_b [2.7657] _cell_length_c [26.0927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeZnW2] _chemical_formula_sum '[Be3 Zn3 W6]' _cell_volume [172.8499] _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 0.0000 1 Zn Zn1 3 -0.0000 -0.0000 0.5000 1 W W2 6 0.0000 0.0000 0.2547 1 ]
oqmd-2610152
NbO3Pr
data_[Pr6Nb6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.9471] _cell_length_b [5.9471] _cell_length_c [12.8521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [PrNbO3] _chemical_formula_sum '[Pr6 Nb6 O18]' _cell_volume [393.6600] _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 [ Pr Pr0 6 0.0000 0.0000 0.2500 1 Nb Nb1 6 0.0000 0.0000 0.0000 1 O O2 18 -0.0000 0.4105 0.2500 1 ]
mp-1214654
Ba2Cu2LaNbO8
data_[Ba8La4Nb4Cu8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.6685] _cell_length_b [5.6685] _cell_length_c [24.3738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ba2LaNb(CuO4)2] _chemical_formula_sum '[Ba8 La4 Nb4 Cu8 O32]' _cell_volume [783.1767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.5000 0.0977 1 La La1 4 0.0000 0.5000 0.2500 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 Cu Cu3 8 0.0000 0.0000 0.1780 1 O O4 16 0.2491 0.2509 0.8143 1 O O5 8 0.0000 0.0000 0.0817 1 O O6 8 0.2219 0.2781 0.5000 1 ]
agm005062124
ClCuLiO4
data_[Li4Cu4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.4071] _cell_length_b [6.9310] _cell_length_c [9.5069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiCuClO4] _chemical_formula_sum '[Li4 Cu4 Cl4 O16]' _cell_volume [356.2850] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Cl Cl2 4 0.0000 0.2500 0.3650 1 O O3 8 0.0000 0.0769 0.7902 1 O O4 8 0.2338 0.2500 0.4541 1 ]