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agm004549989
Bi2In2Na2Sn
data_[Na6In6Sn3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4844] _cell_length_b [5.4844] _cell_length_c [23.3955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2In2SnBi2] _chemical_formula_sum '[Na6 In6 Sn3 Bi6]' _cell_volume [609.4306] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.1379 1 In In1 6 0.0000 0.0000 0.4293 1 Sn Sn2 3 0.0000 0.0000 0.0000 1 Bi Bi3 6 0.0000 0.0000 0.2793 1 ]
agm005615064
Sm2Tb9Tm3
data_[Tb18Sm4Tm6] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.5554] _cell_length_b [10.2966] _cell_length_c [16.2011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tb9Sm2Tm3] _chemical_formula_sum '[Tb18 Sm4 Tm6]' _cell_volume [926.7279] _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 4 0.0000 0.1635 0.2981 1 Tb Tb1 4 0.0000 0.1682 0.1042 1 Tb Tb2 4 0.0000 0.1689 0.7064 1 Tb Tb3 4 0.0000 0.3350 0.9047 1 Tb Tb4 2 0.0000 0.5000 0.0897 1 Sm Sm5 4 0.0000 0.3226 0.4911 1 Tm Tm6 2 0.0000 0.0000 0.9124 1 Tm Tm7 2 0.0000 0.5000 0.2956 1 Tm Tm8 2 0.0000 0.5000 0.6984 1 ]
agm005932155
GaHf4Rh
data_[Hf8Ga2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I422] _cell_length_a [6.6462] _cell_length_b [6.6462] _cell_length_c [5.2945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [97] _chemical_formula_structural [Hf4GaRh] _chemical_formula_sum '[Hf8 Ga2 Rh2]' _cell_volume [233.8702] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.1583 0.3417 0.7500 1 Ga Ga1 2 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
agm004458062
OsRe
data_[Re1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7426] _cell_length_b [2.7426] _cell_length_c [3.8964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReOs] _chemical_formula_sum '[Re1 Os1]' _cell_volume [29.3088] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 ]
agm001579853
Cu2OsScTl
data_[Sc1Tl1Cu2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6578] _cell_length_b [4.6578] _cell_length_c [5.1448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTlCu2Os] _chemical_formula_sum '[Sc1 Tl1 Cu2 Os1]' _cell_volume [111.6157] _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 Tl Tl1 1 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
agm003167767
AgLi2Rh
data_[Li4Ag2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6422] _cell_length_b [7.5836] _cell_length_c [2.7172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2AgRh] _chemical_formula_sum '[Li4 Ag2 Rh2]' _cell_volume [116.2640] _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 0.2500 0.2500 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 ]
oqmd-8714441
B3Sc4Sn
data_[Sc8Sn2B6] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3071] _cell_length_b [3.3071] _cell_length_c [28.7734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sc4SnB3] _chemical_formula_sum '[Sc8 Sn2 B6]' _cell_volume [272.5267] _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 4 0.0000 0.0000 0.1622 1 Sc Sc1 4 0.3333 0.6667 0.0554 1 Sn Sn2 2 0.3333 0.6667 0.2500 1 B B3 4 0.3333 0.6667 0.6124 1 B B4 2 0.0000 0.0000 0.0000 1 ]
oqmd-8108226
Cl3Sb
data_[Sb4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8634] _cell_length_b [11.9205] _cell_length_c [6.7661] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4725] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SbCl3] _chemical_formula_sum '[Sb4 Cl12]' _cell_volume [518.6056] _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 [ Sb Sb0 4 0.0000 0.1664 0.0000 1 Cl Cl1 8 0.2381 0.8201 0.7608 1 Cl Cl2 4 0.2249 0.0000 0.2395 1 ]
agm004563983
K2Mn2NpS4
data_[K4Np2Mn4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Np 1.3600 1.7500 1.0000 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7706] _cell_length_b [4.0095] _cell_length_c [7.6328] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8268] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Np(MnS2)2] _chemical_formula_sum '[K4 Np2 Mn4 S8]' _cell_volume [425.2369] _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 0.1318 0.0000 0.5530 1 Np Np1 2 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.1798 0.5000 0.9827 1 S S3 4 0.0218 0.5000 0.7656 1 S S4 4 0.2002 0.0000 0.1683 1 ]
agm005979406
Pm3Sm7Tm
data_[Pm12Sm28Tm4] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [18.6629] _cell_length_b [7.1409] _cell_length_c [11.3472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm3Sm7Tm] _chemical_formula_sum '[Pm12 Sm28 Tm4]' _cell_volume [1512.2411] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2479 0.0008 0.7500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Sm Sm2 16 0.1605 0.2513 0.5269 1 Sm Sm3 8 0.0856 0.2576 0.2500 1 Sm Sm4 4 0.0000 0.2613 0.7500 1 Tm Tm5 4 0.0000 0.5000 0.0000 1 ]
oqmd-4139434
BO
data_[B1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.4580] _cell_length_b [2.4580] _cell_length_c [2.4660] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [BO] _chemical_formula_sum '[B1 O1]' _cell_volume [12.9029] _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 0.3333 0.6667 0.5000 1 O O1 1 0.0000 0.0000 0.0000 1 ]
agm005403213
Br3KNa3
data_[K2Na6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [8.2356] _cell_length_b [8.2356] _cell_length_c [8.2356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [KNa3Br3] _chemical_formula_sum '[K2 Na6 Br6]' _cell_volume [558.5709] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Na Na1 6 0.0000 0.2500 0.5000 1 Br Br2 6 0.0000 0.5000 0.2500 1 ]
agm002602004
Au3CaSi
data_[Ca1Si1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3032] _cell_length_b [5.3032] _cell_length_c [5.3032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaSiAu3] _chemical_formula_sum '[Ca1 Si1 Au3]' _cell_volume [149.1500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.5000 0.5000 0.5000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
agm001461423
NaNb2ZnZr
data_[Na1Zr1Nb2Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9645] _cell_length_b [4.9645] _cell_length_c [5.4169] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaZrNb2Zn] _chemical_formula_sum '[Na1 Zr1 Nb2 Zn1]' _cell_volume [133.5077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Nb Nb2 2 0.0000 0.5000 0.0000 1 Zn Zn3 1 0.5000 0.5000 0.5000 1 ]
agm001574040
FeKNaPd2
data_[K1Na1Fe1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9974] _cell_length_b [4.9974] _cell_length_c [4.9135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaFePd2] _chemical_formula_sum '[K1 Na1 Fe1 Pd2]' _cell_volume [122.7121] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.0000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 Pd Pd3 2 0.0000 0.5000 0.0000 1 ]
agm003302520
Ac2Ir2Zn15
data_[Ac6Zn45Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.1990] _cell_length_b [9.1990] _cell_length_c [13.5068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2Zn15Ir2] _chemical_formula_sum '[Ac6 Zn45 Ir6]' _cell_volume [989.8368] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.3390 1 Zn Zn1 18 0.0000 0.2738 0.0000 1 Zn Zn2 18 0.0071 0.5035 0.8449 1 Zn Zn3 9 0.0000 0.5000 0.5000 1 Ir Ir4 6 0.0000 0.0000 0.1087 1 ]
agm001988616
Ce2OsU
data_[Ce6U3Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6113] _cell_length_b [4.6113] _cell_length_c [13.8061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ce2UOs] _chemical_formula_sum '[Ce6 U3 Os3]' _cell_volume [254.2460] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.0000 0.2476 1 U U1 3 -0.0000 -0.0000 0.5000 1 Os Os2 3 0.0000 0.0000 0.0000 1 ]
agm004216625
ReTcTe2
data_[Re4Tc4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7695] _cell_length_b [6.7695] _cell_length_c [6.7695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ReTcTe2] _chemical_formula_sum '[Re4 Tc4 Te8]' _cell_volume [310.2150] _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 [ Re Re0 4 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.0000 0.0000 0.0000 1 Te Te3 4 0.2500 0.2500 0.2500 1 ]
agm004641880
Bi2ErNa3S6
data_[Na6Er2Bi4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9958] _cell_length_b [12.1237] _cell_length_c [7.1331] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1266] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Er(BiS3)2] _chemical_formula_sum '[Na6 Er2 Bi4 S12]' _cell_volume [571.5969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1716 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Er Er2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.3340 0.0000 1 S S4 8 0.2390 0.1615 0.2320 1 S S5 4 0.2457 0.0000 0.7679 1 ]
agm006121034
ErLa12Nd6
data_[La36Nd18Er3] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [15.4575] _cell_length_b [15.4575] _cell_length_c [9.9918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La12Nd6Er] _chemical_formula_sum '[La36 Nd18 Er3]' _cell_volume [2067.5410] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0000 0.2831 0.5000 1 La La1 18 0.0798 0.9202 0.3091 1 Nd Nd2 18 0.0849 0.5425 0.6108 1 Er Er3 3 0.0000 0.0000 0.0000 1 ]
oqmd-5268218
IrOPPa
data_[Pa2P2Ir2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.6328] _cell_length_b [7.1677] _cell_length_c [5.4666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [PaPIrO] _chemical_formula_sum '[Pa2 P2 Ir2 O2]' _cell_volume [142.3441] _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 0.5000 0.2153 0.8670 1 P P1 2 0.5000 0.3477 0.3587 1 Ir Ir2 2 0.0000 0.4877 0.6087 1 O O3 2 0.0000 0.0638 0.9196 1 ]
agm003977482
Ca2MoPt
data_[Ca4Mo2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.4357] _cell_length_b [8.9212] _cell_length_c [2.9249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ca2MoPt] _chemical_formula_sum '[Ca4 Mo2 Pt2]' _cell_volume [167.9302] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.0000 1 Mo Mo1 2 0.0000 0.5000 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
agm002742134
Cd2MoSr
data_[Sr4Cd8Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3525] _cell_length_b [7.3525] _cell_length_c [7.3525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrCd2Mo] _chemical_formula_sum '[Sr4 Cd8 Mo4]' _cell_volume [397.4630] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
agm006133139
PmSc4Se5
data_[Pm2Sc8Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9138] _cell_length_b [5.6042] _cell_length_c [19.8285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PmSc4Se5] _chemical_formula_sum '[Pm2 Sc8 Se10]' _cell_volume [434.9166] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.2053 1 Sc Sc2 4 0.0000 0.0000 0.4015 1 Se Se3 4 0.0000 0.5000 0.1974 1 Se Se4 4 0.0000 0.5000 0.3897 1 Se Se5 2 0.0000 0.5000 0.0000 1 ]
agm2000006068
IrN2
data_[Ir2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [5.3369] _cell_length_b [17.2772] _cell_length_c [4.1867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [IrN2] _chemical_formula_sum '[Ir2 N4]' _cell_volume [386.0432] _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 [ Ir Ir0 1 0.0000 0.5000 0.9942 1 Ir Ir1 1 0.5000 0.5000 0.9983 1 N N2 2 0.0000 0.4341 0.3760 1 N N3 1 0.0000 0.5000 0.5324 1 N N4 1 0.5000 0.5000 0.4126 1 ]
agm002700314
CdCoMn2
data_[Mn8Cd4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9543] _cell_length_b [5.9543] _cell_length_c [5.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2CdCo] _chemical_formula_sum '[Mn8 Cd4 Co4]' _cell_volume [211.1012] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.0000 0.0000 0.0000 1 ]
agm004785317
Ag2CdGeSe4
data_[Cd2Ag4Ge2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.9681] _cell_length_b [5.9681] _cell_length_c [12.2519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [CdAg2GeSe4] _chemical_formula_sum '[Cd2 Ag4 Ge2 Se8]' _cell_volume [436.3943] _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 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2289 0.2289 0.6197 1 ]
agm2000138665
CaCoI4
data_[Ca2Co2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [14.8740] _cell_length_b [4.2572] _cell_length_c [18.6964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CaCoI4] _chemical_formula_sum '[Ca2 Co2 I8]' _cell_volume [1183.8701] _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 [ Ca Ca0 2 0.3673 0.2500 0.4987 1 Co Co1 2 0.1146 0.7500 0.4966 1 I I2 2 0.0416 0.2500 0.5791 1 I I3 2 0.1864 0.2500 0.4131 1 I I4 2 0.2677 0.7500 0.5903 1 I I5 2 0.4604 0.7500 0.4011 1 ]
agm003059176
BaCoRe
data_[Ba2Co2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0841] _cell_length_b [4.8606] _cell_length_c [9.3835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaCoRe] _chemical_formula_sum '[Ba2 Co2 Re2]' _cell_volume [186.2753] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.5000 0.7968 1 Ba Ba1 1 0.5000 0.0000 0.3709 1 Co Co2 2 0.5000 0.2548 0.0415 1 Re Re3 1 0.0000 0.0000 0.0866 1 Re Re4 1 0.0000 0.5000 0.1450 1 ]
agm005428985
As2La
data_[La4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2045] _cell_length_b [4.0577] _cell_length_c [8.8250] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0435] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaAs2] _chemical_formula_sum '[La4 As8]' _cell_volume [352.8934] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1700 0.5000 0.6833 1 As As1 4 0.0607 0.0000 0.3973 1 As As2 4 0.1820 0.5000 0.0323 1 ]
agm001812555
AgBa2Gd
data_[Ba2Gd1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0392] _cell_length_b [4.0392] _cell_length_c [9.9009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2GdAg] _chemical_formula_sum '[Ba2 Gd1 Ag1]' _cell_volume [161.5352] _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 0.0000 0.2069 1 Gd Gd1 1 0.5000 0.5000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.0000 1 ]
mp-2714032
Ge4Na10O48S3Si9Sn4
data_[Na30Si27Sn12Ge12S9O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8338] _cell_length_b [15.3227] _cell_length_c [22.2250] _cell_angle_alpha [89.6224] _cell_angle_beta [89.9242] _cell_angle_gamma [89.8341] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na10Si9Sn4Ge4(SO16)3] _chemical_formula_sum '[Na30 Si27 Sn12 Ge12 S9 O144]' _cell_volume [3008.2439] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0054 0.0010 0.4972 1 Na Na1 1 0.0156 0.3373 0.6678 1 Na Na2 1 0.1390 0.1629 0.0820 1 Na Na3 1 0.1817 0.8216 0.7519 1 Na Na4 1 0.1828 0.4836 0.0871 1 Na Na5 1 0.1864 0.8529 0.0879 1 Na Na6 1 0.1893 0.5140 0.4210 1 Na Na7 1 0.3115 0.6835 0.2536 1 Na Na8 1 0.3151 0.3465 0.5841 1 Na Na9 1 0.3200 0.0131 0.9211 1 Na Na10 1 0.3229 0.9857 0.5878 1 Na Na11 1 0.3629 0.6679 0.5795 1 Na Na12 1 0.4883 0.1702 0.8373 1 Na Na13 1 0.4922 0.1785 0.3328 1 Na Na14 1 0.5015 0.5003 0.4985 1 Na Na15 1 0.5048 0.5075 0.0021 1 Na Na16 1 0.5099 0.8443 0.1637 1 Na Na17 1 0.5168 0.8394 0.6705 1 Na Na18 1 0.6806 0.0149 0.4213 1 Na Na19 1 0.6811 0.3201 0.7508 1 Na Na20 1 0.6864 0.3503 0.0852 1 Na Na21 1 0.8062 0.1828 0.2519 1 Na Na22 1 0.8107 0.5185 0.9219 1 Na Na23 1 0.8172 0.8509 0.5852 1 Na Na24 1 0.8189 0.4843 0.5864 1 Na Na25 1 0.8695 0.1657 0.5833 1 Na Na26 1 0.9805 0.6744 0.8358 1 Na Na27 1 0.9818 0.0036 0.9976 1 Na Na28 1 0.9922 0.6777 0.3312 1 Na Na29 1 0.9989 0.3408 0.1672 1 Si Si30 1 0.1315 0.8584 0.2468 1 Si Si31 1 0.1423 0.5218 0.5825 1 Si Si32 1 0.1461 0.8153 0.5871 1 Si Si33 1 0.1502 0.1804 0.9181 1 Si Si34 1 0.2078 0.5003 0.2453 1 Si Si35 1 0.2101 0.8272 0.9158 1 Si Si36 1 0.2153 0.1622 0.5831 1 Si Si37 1 0.2895 0.6667 0.0818 1 Si Si38 1 0.2942 0.9981 0.7522 1 Si Si39 1 0.2981 0.3259 0.4174 1 Si Si40 1 0.3503 0.3524 0.7512 1 Si Si41 1 0.3549 0.6857 0.4135 1 Si Si42 1 0.3610 0.3082 0.0863 1 Si Si43 1 0.3652 0.0221 0.0833 1 Si Si44 1 0.6388 0.3522 0.2445 1 Si Si45 1 0.6434 0.6969 0.9192 1 Si Si46 1 0.6445 0.3083 0.5834 1 Si Si47 1 0.6482 0.0250 0.5824 1 Si Si48 1 0.7001 0.3260 0.9188 1 Si Si49 1 0.7068 0.0006 0.2449 1 Si Si50 1 0.7100 0.6668 0.5828 1 Si Si51 1 0.7833 0.1579 0.0834 1 Si Si52 1 0.7942 0.8323 0.4132 1 Si Si53 1 0.8030 0.5018 0.7520 1 Si Si54 1 0.8488 0.1816 0.4135 1 Si Si55 1 0.8500 0.8628 0.7530 1 Si Si56 1 0.8524 0.5315 0.0840 1 Sn Sn57 1 0.0012 0.3313 0.3107 1 Sn Sn58 1 0.0027 0.3274 0.8151 1 Sn Sn59 1 0.0032 0.3264 0.5173 1 Sn Sn60 1 0.0032 0.6750 0.4804 1 Sn Sn61 1 0.4913 0.4948 0.3501 1 Sn Sn62 1 0.4916 0.1649 0.6883 1 Sn Sn63 1 0.4964 0.8368 0.3097 1 Sn Sn64 1 0.5009 0.4951 0.6478 1 Sn Sn65 1 0.5037 0.8325 0.5170 1 Sn Sn66 1 0.5113 0.4995 0.8554 1 Sn Sn67 1 0.9906 0.6695 0.6880 1 Sn Sn68 1 0.9967 0.3269 0.0217 1 Ge Ge69 1 0.0036 0.9936 0.6469 1 Ge Ge70 1 0.0203 0.6663 0.1854 1 Ge Ge71 1 0.0248 0.9928 0.8547 1 Ge Ge72 1 0.4778 0.8299 0.0185 1 Ge Ge73 1 0.4959 0.1735 0.9845 1 Ge Ge74 1 0.4989 0.4946 0.1421 1 Ge Ge75 1 0.5041 0.1725 0.4825 1 Ge Ge76 1 0.5089 0.8365 0.8159 1 Ge Ge77 1 0.5105 0.1642 0.1830 1 Ge Ge78 1 0.9707 0.9936 0.3495 1 Ge Ge79 1 0.9952 0.6720 0.9814 1 Ge Ge80 1 0.9993 0.9995 0.1462 1 S S81 1 0.1461 0.4834 0.9183 1 S S82 1 0.1491 0.1387 0.2492 1 S S83 1 0.3439 0.9836 0.4158 1 S S84 1 0.3578 0.6487 0.7516 1 S S85 1 0.6480 0.9756 0.9172 1 S S86 1 0.6511 0.6427 0.2458 1 S S87 1 0.8508 0.4808 0.4157 1 S S88 1 0.8525 0.8111 0.0837 1 S S89 1 0.8605 0.1382 0.7503 1 O O90 1 0.0537 0.7589 0.2409 1 O O91 1 0.0553 0.7778 0.5297 1 O O92 1 0.0579 0.5653 0.6396 1 O O93 1 0.0627 0.9076 0.3061 1 O O94 1 0.0643 0.0834 0.9093 1 O O95 1 0.0652 0.9113 0.5920 1 O O96 1 0.0663 0.4246 0.5780 1 O O97 1 0.0671 0.5691 0.9216 1 O O98 1 0.0729 0.2266 0.2507 1 O O99 1 0.0762 0.2196 0.9799 1 O O100 1 0.0766 0.4411 0.8654 1 O O101 1 0.0825 0.1024 0.1920 1 O O102 1 0.1018 0.2464 0.5780 1 O O103 1 0.1029 0.5908 0.2407 1 O O104 1 0.1034 0.7410 0.9266 1 O O105 1 0.1035 0.9165 0.9114 1 O O106 1 0.1044 0.4133 0.2512 1 O O107 1 0.1058 0.0761 0.5938 1 O O108 1 0.1107 0.9151 0.1841 1 O O109 1 0.1109 0.0868 0.3031 1 O O110 1 0.1248 0.4313 0.9745 1 O O111 1 0.1261 0.5790 0.5204 1 O O112 1 0.1293 0.2451 0.8611 1 O O113 1 0.1382 0.7531 0.6468 1 O O114 1 0.1690 0.3400 0.7547 1 O O115 1 0.1700 0.6476 0.0268 1 O O116 1 0.1717 0.6685 0.4166 1 O O117 1 0.1745 0.0096 0.0899 1 O O118 1 0.1766 0.3228 0.0808 1 O O119 1 0.1802 0.9924 0.4082 1 O O120 1 0.1838 0.9795 0.6930 1 O O121 1 0.1905 0.3152 0.3585 1 O O122 1 0.1908 0.6599 0.7503 1 O O123 1 0.1918 0.6935 0.1431 1 O O124 1 0.1944 0.0141 0.8132 1 O O125 1 0.1963 0.3550 0.4763 1 O O126 1 0.3000 0.5253 0.3067 1 O O127 1 0.3085 0.1944 0.6416 1 O O128 1 0.3098 0.8559 0.9757 1 O O129 1 0.3108 0.4958 0.9127 1 O O130 1 0.3142 0.1481 0.2462 1 O O131 1 0.3160 0.8402 0.2509 1 O O132 1 0.3193 0.8151 0.8565 1 O O133 1 0.3194 0.4890 0.1869 1 O O134 1 0.3262 0.1392 0.5261 1 O O135 1 0.3263 0.5143 0.5881 1 O O136 1 0.3269 0.8297 0.5779 1 O O137 1 0.3351 0.1662 0.9252 1 O O138 1 0.3671 0.9308 0.4722 1 O O139 1 0.3729 0.4057 0.6875 1 O O140 1 0.3792 0.2409 0.1429 1 O O141 1 0.3796 0.7431 0.3523 1 O O142 1 0.3801 0.0849 0.0233 1 O O143 1 0.3864 0.5940 0.8052 1 O O144 1 0.3917 0.7565 0.0756 1 O O145 1 0.3918 0.5780 0.0897 1 O O146 1 0.3936 0.9058 0.7594 1 O O147 1 0.3970 0.2370 0.4257 1 O O148 1 0.4013 0.4151 0.4136 1 O O149 1 0.4025 0.0825 0.7497 1 O O150 1 0.4143 0.6090 0.6950 1 O O151 1 0.4164 0.7289 0.4757 1 O O152 1 0.4204 0.9413 0.3636 1 O O153 1 0.4234 0.0678 0.4206 1 O O154 1 0.4297 0.4030 0.8070 1 O O155 1 0.4309 0.7356 0.7545 1 O O156 1 0.4349 0.4073 0.0889 1 O O157 1 0.4375 0.0656 0.1432 1 O O158 1 0.4381 0.5893 0.4112 1 O O159 1 0.4384 0.9219 0.0738 1 O O160 1 0.4405 0.2698 0.0259 1 O O161 1 0.4467 0.2603 0.7504 1 O O162 1 0.5580 0.2651 0.5266 1 O O163 1 0.5589 0.0612 0.6408 1 O O164 1 0.5602 0.2545 0.2400 1 O O165 1 0.5686 0.5976 0.9151 1 O O166 1 0.5690 0.4057 0.5849 1 O O167 1 0.5694 0.7430 0.9788 1 O O168 1 0.5700 0.9382 0.8623 1 O O169 1 0.5724 0.7296 0.2488 1 O O170 1 0.5733 0.9279 0.5762 1 O O171 1 0.5742 0.0619 0.9217 1 O O172 1 0.5759 0.3951 0.3063 1 O O173 1 0.5771 0.6001 0.1940 1 O O174 1 0.5976 0.4168 0.9179 1 O O175 1 0.5997 0.5819 0.5898 1 O O176 1 0.6007 0.7524 0.5781 1 O O177 1 0.6010 0.2372 0.9259 1 O O178 1 0.6021 0.0897 0.2412 1 O O179 1 0.6028 0.9134 0.2491 1 O O180 1 0.6151 0.4156 0.1853 1 O O181 1 0.6162 0.7550 0.8581 1 O O182 1 0.6207 0.9203 0.9716 1 O O183 1 0.6234 0.0853 0.5215 1 O O184 1 0.6283 0.5935 0.3033 1 O O185 1 0.6356 0.2511 0.6457 1 O O186 1 0.6639 0.1677 0.4217 1 O O187 1 0.6664 0.8505 0.7600 1 O O188 1 0.6687 0.5162 0.0906 1 O O189 1 0.6760 0.1438 0.0251 1 O O190 1 0.6845 0.8218 0.3560 1 O O191 1 0.6861 0.4910 0.4105 1 O O192 1 0.6880 0.8221 0.0778 1 O O193 1 0.6887 0.1832 0.1441 1 O O194 1 0.6930 0.1486 0.7491 1 O O195 1 0.6991 0.8583 0.4743 1 O O196 1 0.6991 0.4850 0.6917 1 O O197 1 0.7059 0.5183 0.8133 1 O O198 1 0.7993 0.3149 0.8567 1 O O199 1 0.8028 0.0218 0.3073 1 O O200 1 0.8060 0.6959 0.6414 1 O O201 1 0.8091 0.3541 0.9759 1 O O202 1 0.8130 0.9839 0.9101 1 O O203 1 0.8134 0.6403 0.5253 1 O O204 1 0.8160 0.6552 0.2402 1 O O205 1 0.8252 0.3367 0.2489 1 O O206 1 0.8264 0.3225 0.5759 1 O O207 1 0.8268 0.9876 0.1897 1 O O208 1 0.8302 0.6802 0.9260 1 O O209 1 0.8338 0.0163 0.5905 1 O O210 1 0.8717 0.2427 0.3538 1 O O211 1 0.8747 0.4301 0.4725 1 O O212 1 0.8785 0.9176 0.6893 1 O O213 1 0.8810 0.7576 0.1383 1 O O214 1 0.8827 0.5854 0.0204 1 O O215 1 0.8915 0.2469 0.0820 1 O O216 1 0.8931 0.4078 0.7555 1 O O217 1 0.8936 0.7443 0.4173 1 O O218 1 0.8964 0.0878 0.8048 1 O O219 1 0.8998 0.9211 0.4081 1 O O220 1 0.9066 0.0755 0.0903 1 O O221 1 0.9132 0.5860 0.7503 1 O O222 1 0.9192 0.1009 0.6928 1 O O223 1 0.9206 0.4379 0.3630 1 O O224 1 0.9235 0.2208 0.4747 1 O O225 1 0.9256 0.2284 0.7511 1 O O226 1 0.9271 0.5661 0.4182 1 O O227 1 0.9279 0.7734 0.0288 1 O O228 1 0.9291 0.8986 0.0866 1 O O229 1 0.9325 0.4327 0.0802 1 O O230 1 0.9326 0.0844 0.4049 1 O O231 1 0.9359 0.9103 0.8096 1 O O232 1 0.9402 0.7682 0.7497 1 O O233 1 0.9417 0.5786 0.1399 1 ]
agm005168243
ErGe2NdPt5
data_[Nd1Er1Ge2Pt5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3152] _cell_length_b [4.3152] _cell_length_c [9.0143] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdErGe2Pt5] _chemical_formula_sum '[Nd1 Er1 Ge2 Pt5]' _cell_volume [167.8552] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Er Er1 1 0.0000 0.0000 0.0000 1 Ge Ge2 2 0.5000 0.5000 0.1341 1 Pt Pt3 4 0.0000 0.5000 0.2666 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
agm004778875
C2Er4HP
data_[Er16P4H4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6847] _cell_length_b [11.9490] _cell_length_c [12.3805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er4PHC2] _chemical_formula_sum '[Er16 P4 H4 C8]' _cell_volume [545.0915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.2653 0.1093 1 Er Er1 4 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.4388 0.7500 1 P P3 4 0.0000 0.1136 0.7500 1 H H4 4 0.0000 0.1544 0.2500 1 C C5 8 0.0000 0.3663 0.5605 1 ]
agm005876732
Cl5CsSn2
data_[Cs2Sn4Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5610] _cell_length_b [5.5610] _cell_length_c [17.5646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CsSn2Cl5] _chemical_formula_sum '[Cs2 Sn4 Cl10]' _cell_volume [543.1844] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.1539 1 Cl Cl2 8 0.0000 0.5000 0.1379 1 Cl Cl3 2 0.0000 0.0000 0.0000 1 ]
agm002607323
AgSn3Sr
data_[Sr1Ag1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4540] _cell_length_b [5.4540] _cell_length_c [5.4540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrAgSn3] _chemical_formula_sum '[Sr1 Ag1 Sn3]' _cell_volume [162.2376] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Sn Sn2 3 0.0000 0.0000 0.5000 1 ]
oqmd-4867731
HfPdS3Tl
data_[Hf4Tl4Pd4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7132] _cell_length_b [13.5341] _cell_length_c [10.0677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [HfTlPdS3] _chemical_formula_sum '[Hf4 Tl4 Pd4 S12]' _cell_volume [505.9556] _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 Tl Tl1 4 0.0000 0.2598 0.7500 1 Pd Pd2 4 0.0000 0.4151 0.2500 1 S S3 8 0.0000 0.3705 0.0189 1 S S4 4 0.0000 0.0435 0.2500 1 ]
agm005559463
Ac2Sr3Tl2
data_[Sr9Ac6Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.9450] _cell_length_b [5.9450] _cell_length_c [27.4603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr3(AcTl)2] _chemical_formula_sum '[Sr9 Ac6 Tl6]' _cell_volume [840.5152] _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 [ Sr Sr0 6 0.0000 0.0000 0.1415 1 Sr Sr1 3 0.0000 0.0000 0.0000 1 Ac Ac2 6 0.0000 0.0000 0.3996 1 Tl Tl3 6 0.0000 0.0000 0.2677 1 ]
agm005908826
Mg2PbPd8
data_[Mg4Pd16Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3688] _cell_length_b [6.5872] _cell_length_c [12.8645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg2Pd8Pb] _chemical_formula_sum '[Mg4 Pd16 Pb2]' _cell_volume [370.2124] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.5000 0.1917 1 Pd Pd1 8 0.0000 0.2190 0.3455 1 Pd Pd2 4 0.0000 0.0000 0.1625 1 Pd Pd3 4 0.0000 0.2936 0.0000 1 Pb Pb4 2 0.0000 0.5000 0.5000 1 ]
agm003668358
Hg4TlTm7
data_[Tm14Tl2Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7478] _cell_length_b [5.7306] _cell_length_c [9.4171] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8323] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm7TlHg4] _chemical_formula_sum '[Tm14 Tl2 Hg8]' _cell_volume [653.2719] _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 0.0595 0.0000 0.3867 1 Tm Tm1 4 0.2233 0.0000 0.8971 1 Tm Tm2 4 0.2363 0.5000 0.6967 1 Tm Tm3 2 0.0000 0.5000 0.0000 1 Tl Tl4 2 0.0000 0.0000 0.0000 1 Hg Hg5 4 0.0429 0.5000 0.7094 1 Hg Hg6 4 0.1966 0.5000 0.3508 1 ]
agm004141993
Cr2NiPt
data_[Cr2Ni1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3602] _cell_length_b [2.8091] _cell_length_c [4.4817] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6300] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Cr2NiPt] _chemical_formula_sum '[Cr2 Ni1 Pt1]' _cell_volume [52.8636] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 Cr Cr1 1 0.5000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.5000 0.5000 1 Pt Pt3 1 0.5000 0.0000 0.5000 1 ]
oqmd-6441401
P2Pa3Te
data_[Pa3Te1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.6538] _cell_length_b [6.6538] _cell_length_c [3.9671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Pa3TeP2] _chemical_formula_sum '[Pa3 Te1 P2]' _cell_volume [152.1039] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 0.0000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 P P2 2 0.3333 0.6667 0.5000 1 ]
agm002669985
Bi2FV
data_[V4Bi8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9880] _cell_length_b [6.9880] _cell_length_c [6.9880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VBi2F] _chemical_formula_sum '[V4 Bi8 F4]' _cell_volume [341.2432] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.5000 1 Bi Bi1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
oqmd-9629322
CCaNi2Si2Yb
data_[Ca2Yb2Si4Ni4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2653] _cell_length_b [3.9973] _cell_length_c [6.9613] _cell_angle_alpha [90.0000] _cell_angle_beta [128.7303] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CaYbSi2Ni2C] _chemical_formula_sum '[Ca2 Yb2 Si4 Ni4 C2]' _cell_volume [222.8318] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.4366 0.5000 0.6688 1 Yb Yb1 2 0.0607 0.0000 0.3302 1 Si Si2 2 0.1509 0.5000 0.0890 1 Si Si3 2 0.3500 0.0000 0.9131 1 Ni Ni4 2 0.2003 0.5000 0.7966 1 Ni Ni5 2 0.3006 0.0000 0.2035 1 C C6 2 0.0009 0.5000 0.4988 1 ]
agm001004206
CPbTi
data_[Ti4Pb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9406] _cell_length_b [3.2818] _cell_length_c [8.8141] _cell_angle_alpha [90.0000] _cell_angle_beta [120.7499] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TiPbC] _chemical_formula_sum '[Ti4 Pb4 C4]' _cell_volume [247.1163] _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 0.1814 0.0000 0.5809 1 Pb Pb1 4 0.0416 0.5000 0.8029 1 C C2 4 0.1787 0.0000 0.3459 1 ]
agm004750842
HgKNa2Rb2
data_[K4Rb8Na8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.0061] _cell_length_b [15.2055] _cell_length_c [8.2320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [KRb2Na2Hg] _chemical_formula_sum '[K4 Rb8 Na8 Hg4]' _cell_volume [1377.6439] _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 0.1368 0.3096 0.0000 1 K K1 4 0.0000 0.0000 0.2500 1 Na Na2 8 0.1969 0.4337 0.5000 1 Hg Hg3 4 0.0000 0.5000 0.2500 1 ]
agm005772277
H2Hg6K
data_[K4Hg24H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.6129] _cell_length_b [11.6871] _cell_length_c [11.5830] _cell_angle_alpha [90.0000] _cell_angle_beta [101.9293] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K(Hg3H)2] _chemical_formula_sum '[K4 Hg24 H8]' _cell_volume [875.8622] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.4568 0.2500 1 Hg Hg1 8 0.0734 0.0636 0.8892 1 Hg Hg2 8 0.1325 0.2857 0.6053 1 Hg Hg3 8 0.1489 0.1969 0.1329 1 H H4 8 0.2149 0.5562 0.1003 1 ]
agm004911547
F8Hg2OsTl
data_[Tl1Hg2Os1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.7113] _cell_length_b [7.9156] _cell_length_c [5.8527] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1635] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TlHg2OsF8] _chemical_formula_sum '[Tl1 Hg2 Os1 F8]' _cell_volume [210.6653] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.5000 0.0000 1 Hg Hg1 2 0.5000 0.2580 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 F F3 4 0.0477 0.1778 0.7819 1 F F4 2 0.4040 0.0000 0.2056 1 F F5 2 0.4191 0.5000 0.7157 1 ]
agm003248645
Fe13LiO24Zn4
data_[Li2Zn8Fe26O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4421] _cell_length_b [6.0476] _cell_length_c [14.7241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2445] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiZn4Fe13O24] _chemical_formula_sum '[Li2 Zn8 Fe26 O48]' _cell_volume [929.8095] _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 0.4989 0.5000 0.7471 1 Zn Zn1 2 0.0019 0.0000 0.3761 1 Zn Zn2 2 0.1666 0.0000 0.2086 1 Zn Zn3 2 0.3293 0.0000 0.0411 1 Zn Zn4 2 0.3395 0.5000 0.5439 1 Fe Fe5 4 0.0881 0.2435 0.5427 1 Fe Fe6 4 0.2429 0.2523 0.8731 1 Fe Fe7 4 0.4165 0.2503 0.2082 1 Fe Fe8 2 0.1638 0.5000 0.3338 1 Fe Fe9 2 0.1648 0.5000 0.7112 1 Fe Fe10 2 0.1680 0.5000 0.0871 1 Fe Fe11 2 0.3346 0.0000 0.6668 1 Fe Fe12 2 0.3414 0.0000 0.4170 1 Fe Fe13 2 0.4946 0.5000 0.9966 1 Fe Fe14 2 0.4986 0.0000 0.8724 1 O O15 4 0.0770 0.2430 0.2872 1 O O16 4 0.0863 0.2729 0.7977 1 O O17 4 0.2451 0.2573 0.6259 1 O O18 4 0.2563 0.2423 0.1281 1 O O19 4 0.4084 0.2397 0.9510 1 O O20 4 0.4300 0.2512 0.4619 1 O O21 2 0.0105 0.0000 0.6116 1 O O22 2 0.0151 0.5000 0.6266 1 O O23 2 0.1635 0.5000 0.9554 1 O O24 2 0.1679 0.5000 0.4659 1 O O25 2 0.1691 0.0000 0.9526 1 O O26 2 0.1692 0.0000 0.4631 1 O O27 2 0.3084 0.5000 0.7936 1 O O28 2 0.3290 0.0000 0.7997 1 O O29 2 0.3396 0.5000 0.2859 1 O O30 2 0.3413 0.0000 0.2852 1 O O31 2 0.4912 0.5000 0.1277 1 O O32 2 0.4917 0.0000 0.1295 1 ]
agm001777308
CdNaPS2
data_[Na1Cd1P1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9209] _cell_length_b [4.9209] _cell_length_c [4.8562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaCdPS2] _chemical_formula_sum '[Na1 Cd1 P1 S2]' _cell_volume [117.5945] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 P P2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
agm004661059
Dy3HoPm6Tb2
data_[Tb4Pm12Dy6Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2425] _cell_length_b [10.8104] _cell_length_c [11.8572] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0776] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Pm6Dy3Ho] _chemical_formula_sum '[Tb4 Pm12 Dy6 Ho2]' _cell_volume [787.8350] _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 4 0.0000 0.3333 0.0000 1 Pm Pm1 8 0.2496 0.3334 0.7499 1 Pm Pm2 4 0.2493 0.0000 0.7498 1 Dy Dy3 4 0.0000 0.1666 0.5000 1 Dy Dy4 2 0.0000 0.5000 0.5000 1 Ho Ho5 2 0.0000 0.0000 0.0000 1 ]
agm001147085
Eu2InTl
data_[Eu2Tl1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9648] _cell_length_b [3.9648] _cell_length_c [7.9520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Eu2TlIn] _chemical_formula_sum '[Eu2 Tl1 In1]' _cell_volume [125.0057] _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 [ Eu Eu0 2 0.0000 0.0000 0.2479 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 In In2 1 0.5000 0.5000 0.0000 1 ]
agm2000047089
Mo5P9
data_[Mo5P9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [6.2792] _cell_length_b [6.2792] _cell_length_c [19.7405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [Mo5P9] _chemical_formula_sum '[Mo5 P9]' _cell_volume [674.0525] _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 [ Mo Mo0 3 0.0000 0.6902 0.4118 1 Mo Mo1 2 0.3333 0.6667 0.4878 1 P P2 6 0.2065 0.4167 0.5987 1 P P3 2 0.3333 0.6667 0.3586 1 P P4 1 0.0000 0.0000 0.4794 1 ]
agm003313817
Os2Sn2Th5
data_[Th20Sn8Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [17.0237] _cell_length_b [9.3503] _cell_length_c [6.4407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Th5(SnOs)2] _chemical_formula_sum '[Th20 Sn8 Os8]' _cell_volume [1025.2130] _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 [ Th Th0 8 0.0605 0.7076 0.6889 1 Th Th1 8 0.1489 0.1114 0.0006 1 Th Th2 4 0.2500 0.5898 0.0009 1 Sn Sn3 8 0.0820 0.0666 0.5130 1 Os Os4 4 0.0000 0.0000 0.9017 1 Os Os5 4 0.2500 0.6201 0.5286 1 ]
agm001293791
InMgScTi
data_[Mg4Sc4Ti4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9005] _cell_length_b [6.9005] _cell_length_c [6.9005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgScTiIn] _chemical_formula_sum '[Mg4 Sc4 Ti4 In4]' _cell_volume [328.5772] _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 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Ti Ti2 4 0.2500 0.2500 0.2500 1 In In3 4 0.0000 0.0000 0.0000 1 ]
agm001783760
FNaSb2Te
data_[Na1Sb2Te1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8072] _cell_length_b [4.8072] _cell_length_c [5.6387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSb2TeF] _chemical_formula_sum '[Na1 Sb2 Te1 F1]' _cell_volume [130.3036] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm002822696
Cu2SbY
data_[Y4Cu8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.4105] _cell_length_b [4.4105] _cell_length_c [18.3553] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YCu2Sb] _chemical_formula_sum '[Y4 Cu8 Sb4]' _cell_volume [357.0569] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Cu Cu1 8 0.1338 0.2500 0.1250 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
agm003991721
Sr2YZn
data_[Sr4Y2Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8802] _cell_length_b [5.9762] _cell_length_c [12.5215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sr2YZn] _chemical_formula_sum '[Sr4 Y2 Zn2]' _cell_volume [290.3570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.7522 1 Sr Sr1 2 0.0000 0.5000 0.9536 1 Y Y2 2 0.0000 0.5000 0.5577 1 Zn Zn3 2 0.0000 0.0000 0.2365 1 ]
agm004729180
CeCs4Pr3S8
data_[Cs12Ce3Pr9S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5680] _cell_length_b [8.5680] _cell_length_c [24.2705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs4CePr3S8] _chemical_formula_sum '[Cs12 Ce3 Pr9 S24]' _cell_volume [1543.0050] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 9 0.0000 0.5000 0.0000 1 Cs Cs1 3 -0.0000 -0.0000 0.0000 1 Ce Ce2 3 0.0000 0.0000 0.5000 1 Pr Pr3 9 0.0000 0.5000 0.5000 1 S S4 18 0.0019 0.5010 0.2288 1 S S5 6 0.0000 0.0000 0.2293 1 ]
agm001350722
AgIrLuNd
data_[Nd4Lu4Ag4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Lu 1.2700 1.7500 1.0010 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0886] _cell_length_b [7.0886] _cell_length_c [7.0886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdLuAgIr] _chemical_formula_sum '[Nd4 Lu4 Ag4 Ir4]' _cell_volume [356.1859] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
agm1000015958
SSn
data_[Sn3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3_1] _cell_length_a [17.3338] _cell_length_b [17.3338] _cell_length_c [3.7241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [144] _chemical_formula_structural [SnS] _chemical_formula_sum '[Sn3 S3]' _cell_volume [969.0435] _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 [ Sn Sn0 3 0.5371 0.1941 0.4209 1 S S1 3 0.5591 0.3543 0.5702 1 ]
agm003739115
CoH4Mg
data_[Mg2Co2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.4482] _cell_length_b [4.1187] _cell_length_c [5.0913] _cell_angle_alpha [90.0000] _cell_angle_beta [112.8113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgCoH4] _chemical_formula_sum '[Mg2 Co2 H8]' _cell_volume [85.9816] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.5000 0.0000 0.5000 1 H H2 4 0.1311 0.0538 0.3986 1 H H3 4 0.4551 0.7406 0.2422 1 ]
agm004948290
Mg2O6PuY
data_[Y3Pu3Mg6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.4927] _cell_length_b [5.4927] _cell_length_c [14.6837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [YPuMg2O6] _chemical_formula_sum '[Y3 Pu3 Mg6 O18]' _cell_volume [383.6452] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.0000 0.1933 1 Pu Pu1 3 0.0000 0.0000 0.6835 1 Mg Mg2 3 0.0000 0.0000 0.4740 1 Mg Mg3 3 0.0000 0.0000 0.9827 1 O O4 9 0.0085 0.3112 0.0823 1 O O5 9 0.0278 0.6388 0.2528 1 ]
oqmd-4668682
CuIrKSe3
data_[K4Cu4Ir4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.9195] _cell_length_b [3.8399] _cell_length_c [11.2398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KCuIrSe3] _chemical_formula_sum '[K4 Cu4 Ir4 Se12]' _cell_volume [557.5970] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1610 0.2500 0.9587 1 Cu Cu1 4 0.2220 0.7500 0.7192 1 Ir Ir2 4 0.0336 0.7500 0.3618 1 Se Se3 4 0.0445 0.7500 0.7568 1 Se Se4 4 0.1048 0.2500 0.4823 1 Se Se5 4 0.1739 0.7500 0.2061 1 ]
agm001216222
Ge2NaPm
data_[Na1Pm1Ge2] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5592] _cell_length_b [4.5592] _cell_length_c [4.3045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaPmGe2] _chemical_formula_sum '[Na1 Pm1 Ge2]' _cell_volume [89.4737] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Pm Pm1 1 0.0000 0.0000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.0000 1 ]
agm001995944
CoDy2Ti
data_[Dy6Ti3Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3332] _cell_length_b [3.3332] _cell_length_c [29.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy2TiCo] _chemical_formula_sum '[Dy6 Ti3 Co3]' _cell_volume [281.3050] _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 [ Dy Dy0 6 0.0000 0.0000 0.1032 1 Ti Ti1 3 0.0000 0.0000 0.0000 1 Co Co2 3 -0.0000 -0.0000 0.5000 1 ]
agm003374505
Er5Ho5Sc2
data_[Ho10Er10Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6536] _cell_length_b [5.4861] _cell_length_c [9.4679] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5580] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho5Er5Sc2] _chemical_formula_sum '[Ho10 Er10 Sc4]' _cell_volume [712.3849] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1237 0.5000 0.2867 1 Ho Ho1 4 0.1285 0.5000 0.9538 1 Ho Ho2 2 0.0000 0.5000 0.5000 1 Er Er3 4 0.1227 0.0000 0.4631 1 Er Er4 4 0.2498 0.5000 0.7495 1 Er Er5 2 0.0000 0.0000 0.0000 1 Sc Sc6 4 0.1251 0.0000 0.7946 1 ]
agm003591238
As4GeU4
data_[U8Ge2As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.1267] _cell_length_b [9.1267] _cell_length_c [5.7038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [U4GeAs4] _chemical_formula_sum '[U8 Ge2 As8]' _cell_volume [475.1112] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.1037 0.6979 0.0000 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 As As2 8 0.1014 0.7002 0.5000 1 ]
agm004381020
BeIrMn
data_[Mn4Be4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [2.9019] _cell_length_b [4.4539] _cell_length_c [11.5909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [MnBeIr] _chemical_formula_sum '[Mn4 Be4 Ir4]' _cell_volume [149.8095] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.6572 1 Be Be1 4 0.0000 0.0000 0.9984 1 Ir Ir2 4 0.0000 0.0000 0.3444 1 ]
oqmd-7832864
Ba2ClCrO3
data_[Ba4Cr2Cl2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0890] _cell_length_b [4.0890] _cell_length_c [14.9684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Ba2CrClO3] _chemical_formula_sum '[Ba4 Cr2 Cl2 O6]' _cell_volume [250.2699] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.6527 1 Ba Ba1 2 0.0000 0.5000 0.9038 1 Cr Cr2 2 0.0000 0.5000 0.2099 1 Cl Cl3 2 0.0000 0.5000 0.4246 1 O O4 4 0.0000 0.0000 0.2288 1 O O5 2 0.0000 0.5000 0.0825 1 ]
agm005488594
TaW
data_[Ta4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.6273] _cell_length_b [4.6273] _cell_length_c [7.9710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TaW] _chemical_formula_sum '[Ta4 W4]' _cell_volume [147.8103] _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 0.3333 0.6667 0.0738 1 W W1 2 0.0000 0.0000 0.2500 1 W W2 2 0.3333 0.6667 0.7500 1 ]
agm002352579
PdRu2Sb
data_[Sb4Pd4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3162] _cell_length_b [6.3162] _cell_length_c [6.3162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SbPdRu2] _chemical_formula_sum '[Sb4 Pd4 Ru8]' _cell_volume [251.9772] _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 [ Sb Sb0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
agm1000018615
CrP
data_[Cr6P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P3_2] _cell_length_a [17.2678] _cell_length_b [17.2678] _cell_length_c [7.2115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [145] _chemical_formula_structural [CrP] _chemical_formula_sum '[Cr6 P6]' _cell_volume [1862.2095] _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 [ Cr Cr0 3 0.0163 0.0425 0.4283 1 Cr Cr1 3 0.0427 0.1012 0.9965 1 P P2 3 0.1086 0.0173 0.0428 1 P P3 3 0.1439 0.0310 0.5643 1 ]
agm005090318
BaCl6CrRb
data_[Rb2Ba2Cr2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.3838] _cell_length_b [7.3838] _cell_length_c [13.0027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbBaCrCl6] _chemical_formula_sum '[Rb2 Ba2 Cr2 Cl12]' _cell_volume [613.9395] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Ba Ba1 2 0.3333 0.6667 0.2500 1 Cr Cr2 2 0.3333 0.6667 0.7500 1 Cl Cl3 12 0.0710 0.4065 0.6428 1 ]
agm003737339
Er4InMg
data_[Er16Mg4In4] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.1326] _cell_length_b [23.3073] _cell_length_c [6.4659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Er4MgIn] _chemical_formula_sum '[Er16 Mg4 In4]' _cell_volume [773.4938] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.1367 0.2284 1 Er Er1 4 0.0000 0.2805 0.9693 1 Er Er2 4 0.0000 0.3093 0.4612 1 Er Er3 4 0.0000 0.4187 0.1006 1 Mg Mg4 4 0.0000 0.4458 0.5966 1 In In5 4 0.0000 0.1599 0.7104 1 ]
agm002265964
CrSbZn2
data_[Zn4Cr2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9614] _cell_length_b [3.9614] _cell_length_c [8.8792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zn2CrSb] _chemical_formula_sum '[Zn4 Cr2 Sb2]' _cell_volume [139.3349] _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 [ Zn Zn0 4 0.0000 0.5000 0.2500 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 ]
agm005965195
La3Sm6Y
data_[La6Sm12Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3430] _cell_length_b [8.8187] _cell_length_c [9.0656] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5513] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Sm6Y] _chemical_formula_sum '[La6 Sm12 Y2]' _cell_volume [731.8153] _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 0.2181 0.5000 0.2314 1 La La1 2 0.0000 0.0000 0.0000 1 Sm Sm2 8 0.1221 0.3186 0.8462 1 Sm Sm3 4 0.1215 0.0000 0.3825 1 Y Y4 2 0.0000 0.5000 0.5000 1 ]
agm001179501
Ac4GdMg
data_[Ac16Gd4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.1438] _cell_length_b [10.1438] _cell_length_c [10.1438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ac4GdMg] _chemical_formula_sum '[Ac16 Gd4 Mg4]' _cell_volume [1043.7672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 16 0.1250 0.1250 0.6250 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 ]
agm004397329
Ba2OsTe
data_[Ba2Te1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8713] _cell_length_b [3.8713] _cell_length_c [9.5488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba2TeOs] _chemical_formula_sum '[Ba2 Te1 Os1]' _cell_volume [143.1076] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.9092 1 Ba Ba1 1 0.5000 0.5000 0.3310 1 Te Te2 1 0.5000 0.5000 0.6664 1 Os Os3 1 0.0000 0.0000 0.5934 1 ]
agm004521861
Al4Au3Pm2Si
data_[Pm2Al4Si1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3934] _cell_length_b [4.3934] _cell_length_c [10.3761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2Al4SiAu3] _chemical_formula_sum '[Pm2 Al4 Si1 Au3]' _cell_volume [200.2758] _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 0.5000 0.7433 1 Al Al1 2 0.0000 0.5000 0.3700 1 Al Al2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.0000 1 Si Si4 1 0.5000 0.5000 0.5000 1 Au Au5 2 0.0000 0.5000 0.1313 1 Au Au6 1 0.0000 0.0000 0.5000 1 ]
agm002633084
Al2IrP
data_[Al8P4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1443] _cell_length_b [6.1443] _cell_length_c [6.1443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Al2PIr] _chemical_formula_sum '[Al8 P4 Ir4]' _cell_volume [231.9572] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
agm001910900
AuPuScSi
data_[Pu4Sc4Si4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9696] _cell_length_b [6.9696] _cell_length_c [6.9696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuScSiAu] _chemical_formula_sum '[Pu4 Sc4 Si4 Au4]' _cell_volume [338.5436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
agm001551686
ClCrFe2Hg
data_[Cr1Fe2Hg1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1522] _cell_length_b [4.1522] _cell_length_c [5.8436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrFe2HgCl] _chemical_formula_sum '[Cr1 Fe2 Hg1 Cl1]' _cell_volume [100.7459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
agm001369875
DyInMgZn
data_[Dy4Mg4Zn4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1046] _cell_length_b [7.1046] _cell_length_c [7.1046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyMgZnIn] _chemical_formula_sum '[Dy4 Mg4 Zn4 In4]' _cell_volume [358.6007] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.2500 1 In In3 4 0.2500 0.2500 0.7500 1 ]
agm005710497
O14Re3Sr6
data_[Sr6Re3O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3] _cell_length_a [8.8807] _cell_length_b [8.8807] _cell_length_c [5.5106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [143] _chemical_formula_structural [Sr6Re3O14] _chemical_formula_sum '[Sr6 Re3 O14]' _cell_volume [376.3808] _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 3 0.0108 0.5602 0.2027 1 Sr Sr1 3 0.2890 0.0760 0.7322 1 Re Re2 1 0.0000 0.0000 0.1838 1 Re Re3 1 0.3333 0.6667 0.6426 1 Re Re4 1 0.6667 0.3333 0.5698 1 O O5 3 0.0587 0.8503 0.0232 1 O O6 3 0.1978 0.4522 0.4962 1 O O7 3 0.4595 0.2009 0.3602 1 O O8 3 0.5313 0.4057 0.7738 1 O O9 1 0.0000 0.0000 0.5189 1 O O10 1 0.3333 0.6667 0.9772 1 ]
agm003734665
AcDyY4
data_[Ac4Dy4Y16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9299] _cell_length_b [6.3056] _cell_length_c [12.3427] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1679] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [AcDyY4] _chemical_formula_sum '[Ac4 Dy4 Y16]' _cell_volume [812.7547] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.5000 1 Y Y1 8 0.0836 0.2495 0.0015 1 Y Y2 8 0.1650 0.5849 0.2500 1 Dy Dy3 4 0.0000 0.0799 0.2500 1 ]
agm003754602
AuBi4Ir
data_[Bi16Ir4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [9.0584] _cell_length_b [9.0584] _cell_length_c [8.9298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [Bi4IrAu] _chemical_formula_sum '[Bi16 Ir4 Au4]' _cell_volume [732.7308] _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 0.3001 0.5124 1 Bi Bi1 8 0.0000 0.3086 0.9880 1 Ir Ir2 4 0.0000 0.0000 0.4967 1 Au Au3 4 0.0000 0.0000 0.0026 1 ]
agm003526884
Ga2PtZn8
data_[Zn16Ga4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2669] _cell_length_b [4.4209] _cell_length_c [4.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [105.4041] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn8Ga2Pt] _chemical_formula_sum '[Zn16 Ga4 Pt2]' _cell_volume [364.2735] _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 [ Zn Zn0 4 0.0203 0.0000 0.2704 1 Zn Zn1 4 0.0811 0.5000 0.6120 1 Zn Zn2 4 0.1533 0.5000 0.1758 1 Zn Zn3 4 0.2496 0.5000 0.8427 1 Ga Ga4 4 0.1769 0.0000 0.5589 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
agm004195590
CdCl2P
data_[Cd1P1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.3408] _cell_length_b [5.4409] _cell_length_c [5.1582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdPCl2] _chemical_formula_sum '[Cd1 P1 Cl2]' _cell_volume [93.7590] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.6365 1 P P1 1 0.0000 0.0000 0.6678 1 Cl Cl2 1 0.0000 0.0000 0.0551 1 Cl Cl3 1 0.5000 0.5000 0.1406 1 ]
agm003979891
PbSiZr2
data_[Zr2Si1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0958] _cell_length_b [4.1119] _cell_length_c [5.0645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Zr2SiPb] _chemical_formula_sum '[Zr2 Si1 Pb1]' _cell_volume [85.2941] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.0000 0.5000 1 Si Si2 1 0.0000 0.5000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.0000 1 ]
agm001059452
ErPmRh
data_[Pm3Er3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4438] _cell_length_b [7.4438] _cell_length_c [4.6714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [PmErRh] _chemical_formula_sum '[Pm3 Er3 Rh3]' _cell_volume [224.1658] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.4063 0.0000 1 Er Er1 3 0.0000 0.7376 0.5000 1 Rh Rh2 2 0.3333 0.6667 0.5000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
agm004590162
AcGe2Nd2Pt7
data_[Ac2Nd4Ge4Pt14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0623] _cell_length_b [5.8857] _cell_length_c [14.2024] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8470] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcNd2Ge2Pt7] _chemical_formula_sum '[Ac2 Nd4 Ge4 Pt14]' _cell_volume [500.7237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.1150 0.0000 0.3602 1 Ge Ge2 4 0.1012 0.5000 0.2589 1 Pt Pt3 8 0.1847 0.2521 0.8339 1 Pt Pt4 4 0.1218 0.5000 0.4309 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
agm001323599
CdCuLiSm
data_[Li4Sm4Cd4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8150] _cell_length_b [6.8150] _cell_length_c [6.8150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiSmCdCu] _chemical_formula_sum '[Li4 Sm4 Cd4 Cu4]' _cell_volume [316.5197] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
agm001131462
HScTb2
data_[Tb2Sc1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2772] _cell_length_b [3.2772] _cell_length_c [8.1736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2ScH] _chemical_formula_sum '[Tb2 Sc1 H1]' _cell_volume [87.7858] _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 0.1976 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 H H2 1 0.5000 0.5000 0.0000 1 ]
agm004563191
Ag2Cu2S4Sn
data_[Cu4Ag4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7691] _cell_length_b [3.8131] _cell_length_c [9.5269] _cell_angle_alpha [90.0000] _cell_angle_beta [129.7842] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu2Ag2SnS4] _chemical_formula_sum '[Cu4 Ag4 Sn2 S8]' _cell_volume [356.4610] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.1744 0.5000 0.3935 1 Ag Ag1 4 0.1490 0.0000 0.7665 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 S S3 4 0.0548 0.5000 0.8527 1 S S4 4 0.2441 0.5000 0.6803 1 ]
agm006039415
Be5Cu4V
data_[Be5V1Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6774] _cell_length_b [2.6774] _cell_length_c [13.9099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be5VCu4] _chemical_formula_sum '[Be5 V1 Cu4]' _cell_volume [99.7165] _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 [ Be Be0 2 0.5000 0.5000 0.1168 1 Be Be1 2 0.5000 0.5000 0.3075 1 Be Be2 1 0.5000 0.5000 0.5000 1 V V3 1 0.0000 0.0000 0.0000 1 Cu Cu4 2 0.0000 0.0000 0.2101 1 Cu Cu5 2 0.0000 0.0000 0.4031 1 ]
agm2000100069
BrCa2P
data_[Ca4P2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.3750] _cell_length_b [18.3608] _cell_length_c [14.1342] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ca2PBr] _chemical_formula_sum '[Ca4 P2 Br2]' _cell_volume [1124.4907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2302 0.4085 0.6161 1 P P1 2 0.3203 0.5000 0.4354 1 Br Br2 2 0.2153 0.5000 0.7770 1 ]
agm004878460
Nb2NpO8Rb
data_[Rb2Np2Nb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.3194] _cell_length_b [6.5180] _cell_length_c [7.8854] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0276] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbNpNb2O8] _chemical_formula_sum '[Rb2 Np2 Nb4 O16]' _cell_volume [452.8183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.5000 1 Np Np1 2 0.0000 0.0000 0.0000 1 Nb Nb2 4 0.0563 0.5000 0.7101 1 O O3 8 0.0215 0.2515 0.8087 1 O O4 4 0.1355 0.5000 0.5051 1 O O5 4 0.2165 0.0000 0.1295 1 ]
agm001983070
Gd2ITm
data_[Gd6Tm3I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7593] _cell_length_b [3.7593] _cell_length_c [31.4688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Gd2TmI] _chemical_formula_sum '[Gd6 Tm3 I3]' _cell_volume [385.1424] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 6 0.0000 0.0000 0.2540 1 Tm Tm1 3 -0.0000 -0.0000 0.5000 1 I I2 3 0.0000 0.0000 0.0000 1 ]
agm001471078
AlBeO2Rb
data_[Rb1Be1Al1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Be 1.5700 1.0500 0.5900 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8004] _cell_length_b [3.8004] _cell_length_c [6.2227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBeAlO2] _chemical_formula_sum '[Rb1 Be1 Al1 O2]' _cell_volume [89.8729] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Al Al2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 ]