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agm002913462
C2RhTa2
data_[Ta4Rh2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3104] _cell_length_b [4.3104] _cell_length_c [7.7312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2RhC2] _chemical_formula_sum '[Ta4 Rh2 C4]' _cell_volume [143.6415] _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 [ Ta Ta0 4 0.0000 0.5000 0.2500 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.2766 1 ]
agm002065398
Ga2LaSr
data_[Sr2La2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3895] _cell_length_b [4.4122] _cell_length_c [9.0427] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3799] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrLaGa2] _chemical_formula_sum '[Sr2 La2 Ga4]' _cell_volume [238.9716] _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 0.2224 0.7500 0.4315 1 La La1 2 0.2136 0.7500 0.9277 1 Ga Ga2 2 0.3657 0.2500 0.1949 1 Ga Ga3 2 0.3719 0.2500 0.7429 1 ]
agm002835001
Au2HSb
data_[Sb4H4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0777] _cell_length_b [5.0777] _cell_length_c [11.6217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SbHAu2] _chemical_formula_sum '[Sb4 H4 Au8]' _cell_volume [299.6457] _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 H H1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.1161 0.2500 0.6250 1 ]
agm004491192
Ge3H2Mn5Zr2
data_[Zr4Mn10Ge6H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7686] _cell_length_b [3.7686] _cell_length_c [21.0971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Zr2Mn5Ge3H2] _chemical_formula_sum '[Zr4 Mn10 Ge6 H4]' _cell_volume [299.6343] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.3011 1 Mn Mn1 8 0.0000 0.5000 0.0850 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.0000 0.0000 0.1658 1 Ge Ge4 2 0.0000 0.0000 0.0000 1 H H5 4 0.0000 0.0000 0.4120 1 ]
agm003422642
Cs3Te2Tl
data_[Cs12Tl4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.0796] _cell_length_b [6.4988] _cell_length_c [10.4448] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7613] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs3TlTe2] _chemical_formula_sum '[Cs12 Tl4 Te8]' _cell_volume [1350.4790] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0565 0.0000 0.2024 1 Cs Cs1 4 0.1772 0.5000 0.0466 1 Cs Cs2 4 0.1878 0.0000 0.5606 1 Tl Tl3 4 0.0601 0.5000 0.6815 1 Te Te4 4 0.1114 0.5000 0.3969 1 Te Te5 4 0.1276 0.0000 0.8734 1 ]
agm001740949
CFO2Os
data_[Os1C1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6258] _cell_length_b [3.6258] _cell_length_c [3.7532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [OsCO2F] _chemical_formula_sum '[Os1 C1 O2 F1]' _cell_volume [49.3409] _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 [ Os Os0 1 0.5000 0.5000 0.5000 1 C C1 1 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
agm2000130846
NbS2Te2
data_[Nb4Te8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2796] _cell_length_b [13.2498] _cell_length_c [18.9600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nb(TeS)2] _chemical_formula_sum '[Nb4 Te8 S8]' _cell_volume [1577.5444] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.1724 0.5000 1 Te Te1 4 0.0875 0.0000 0.3956 1 Te Te2 4 0.1935 0.5000 0.4461 1 S S3 8 0.1893 0.2734 0.5802 1 ]
agm002515675
AgLiTi3
data_[Li1Ti3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9880] _cell_length_b [4.9880] _cell_length_c [4.9880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiTi3Ag] _chemical_formula_sum '[Li1 Ti3 Ag1]' _cell_volume [124.1034] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Ti Ti1 3 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]
oqmd-6064014
I2K2Na2O
data_[K4Na4I4O2] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8855] _cell_length_b [4.8855] _cell_length_c [17.3734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2Na2I2O] _chemical_formula_sum '[K4 Na4 I4 O2]' _cell_volume [414.6701] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.1490 1 Na Na1 4 0.0000 0.5000 0.0000 1 I I2 4 0.0000 0.0000 0.3582 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm004061309
Au2CaIr
data_[Ca1Ir1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.1177] _cell_length_b [4.7189] _cell_length_c [5.4534] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaIrAu2] _chemical_formula_sum '[Ca1 Ir1 Au2]' _cell_volume [78.3917] _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 0.5000 0.5000 0.0000 1 Ir Ir1 1 0.0000 0.5000 0.5000 1 Au Au2 2 0.1191 0.0000 0.2646 1 ]
agm005002038
Cs2STeTl
data_[Cs4Tl2Te2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1603] _cell_length_b [5.6770] _cell_length_c [9.7771] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2915] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Cs2TlTeS] _chemical_formula_sum '[Cs4 Tl2 Te2 S2]' _cell_volume [442.5509] _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 0.1164 0.7500 0.3680 1 Cs Cs1 2 0.2480 0.7500 0.9736 1 Tl Tl2 2 0.4690 0.2500 0.3332 1 Te Te3 2 0.3853 0.2500 0.6536 1 S S4 2 0.1736 0.2500 0.1720 1 ]
agm001157204
Hg2NpPb
data_[Np1Hg2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2875] _cell_length_b [3.2875] _cell_length_c [9.7135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NpHg2Pb] _chemical_formula_sum '[Np1 Hg2 Pb1]' _cell_volume [104.9809] _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 [ Np Np0 1 0.5000 0.5000 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.2637 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 ]
agm2000086669
ClI2La
data_[La1I2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [6.0168] _cell_length_b [6.0168] _cell_length_c [18.5910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaI2Cl] _chemical_formula_sum '[La1 I2 Cl1]' _cell_volume [673.0377] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5054 1 I I1 2 0.0000 0.5000 0.5626 1 Cl Cl2 1 0.5000 0.5000 0.3694 1 ]
agm005408980
SeZr4
data_[Zr8Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.2491] _cell_length_b [6.2491] _cell_length_c [6.2491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Zr4Se] _chemical_formula_sum '[Zr8 Se2]' _cell_volume [244.0369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2500 0.2500 0.2500 1 Se Se1 2 0.0000 0.0000 0.0000 1 ]
agm004517723
Ga3Pr2Pt4Sb
data_[Pr2Ga3Sb1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3934] _cell_length_b [4.3934] _cell_length_c [10.5706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2Ga3SbPt4] _chemical_formula_sum '[Pr2 Ga3 Sb1 Pt4]' _cell_volume [204.0305] _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 [ Pr Pr0 2 0.0000 0.5000 0.7585 1 Ga Ga1 2 0.0000 0.5000 0.1244 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3594 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm001371186
HoLuOsZn
data_[Ho4Lu4Zn4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8512] _cell_length_b [6.8512] _cell_length_c [6.8512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoLuZnOs] _chemical_formula_sum '[Ho4 Lu4 Zn4 Os4]' _cell_volume [321.5927] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
agm004896638
LaO8Ti2Zr
data_[La2Zr2Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.1669] _cell_length_b [5.1669] _cell_length_c [11.2042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [LaZrTi2O8] _chemical_formula_sum '[La2 Zr2 Ti4 O16]' _cell_volume [299.1119] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Ti Ti2 2 0.0000 0.0000 0.5000 1 Ti Ti3 2 0.0000 0.5000 0.7500 1 O O4 8 0.1462 0.7600 0.8415 1 O O5 8 0.1841 0.2607 0.4242 1 ]
agm005872924
Ir9Mo2Rh
data_[Mo2Ir9Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9514] _cell_length_b [6.7379] _cell_length_c [6.9281] _cell_angle_alpha [61.3652] _cell_angle_beta [70.3539] _cell_angle_gamma [70.8828] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Mo2Ir9Rh] _chemical_formula_sum '[Mo2 Ir9 Rh1]' _cell_volume [187.1452] _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 1 0.1258 0.2981 0.5853 1 Mo Mo1 1 0.8360 0.8405 0.3462 1 Ir Ir2 1 0.0276 0.4534 0.1861 1 Ir Ir3 1 0.0304 0.6060 0.7297 1 Ir Ir4 1 0.2449 0.9757 0.4104 1 Ir Ir5 1 0.3620 0.2101 0.9500 1 Ir Ir6 1 0.4770 0.6252 0.8310 1 Ir Ir7 1 0.5255 0.7676 0.1142 1 Ir Ir8 1 0.5710 0.2975 0.2410 1 Ir Ir9 1 0.5777 0.4725 0.5218 1 Ir Ir10 1 0.6874 0.0180 0.6548 1 Rh Rh11 1 0.0347 0.9354 0.9294 1 ]
oqmd-2183562
BeCuLiSn
data_[Li4Be4Cu4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0369] _cell_length_b [6.0369] _cell_length_c [6.0369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiBeCuSn] _chemical_formula_sum '[Li4 Be4 Cu4 Sn4]' _cell_volume [220.0109] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Be Be1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
agm004252136
MgSrZr2
data_[Sr2Mg2Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5957] _cell_length_b [4.5957] _cell_length_c [10.1381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrMgZr2] _chemical_formula_sum '[Sr2 Mg2 Zr4]' _cell_volume [214.1187] _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 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Zr Zr2 4 0.0000 0.5000 0.2500 1 ]
agm001167518
As5Au12Li3
data_[Li24As40Au96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.1724] _cell_length_b [15.1724] _cell_length_c [15.1724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Li3As5Au12] _chemical_formula_sum '[Li24 As40 Au96]' _cell_volume [3492.7021] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 24 0.0000 0.2500 0.1250 1 As As1 24 0.0000 0.2500 0.3750 1 As As2 16 0.0000 0.0000 0.0000 1 Au Au3 96 0.0096 0.0714 0.6542 1 ]
agm001116553
Mo2TiV
data_[Ti1V1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1066] _cell_length_b [3.1066] _cell_length_c [6.2884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiVMo2] _chemical_formula_sum '[Ti1 V1 Mo2]' _cell_volume [60.6878] _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 [ Ti Ti0 1 0.5000 0.5000 0.5000 1 V V1 1 0.5000 0.5000 0.0000 1 Mo Mo2 2 0.0000 0.0000 0.2405 1 ]
agm001656603
Ba2KNiPb
data_[K1Ba2Ni1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2513] _cell_length_b [6.2513] _cell_length_c [5.1555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBa2NiPb] _chemical_formula_sum '[K1 Ba2 Ni1 Pb1]' _cell_volume [201.4687] _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 Ba Ba1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
oqmd-7183014
Cd2ReV
data_[V4Cd8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4572] _cell_length_b [6.4572] _cell_length_c [6.4572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [VCd2Re] _chemical_formula_sum '[V4 Cd8 Re4]' _cell_volume [269.2301] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Re Re3 4 0.2500 0.2500 0.7500 1 ]
agm002235566
Er2Rh
data_[Er4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4178] _cell_length_b [3.4178] _cell_length_c [12.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Er2Rh] _chemical_formula_sum '[Er4 Rh2]' _cell_volume [145.8003] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.3683 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 ]
agm002891028
Pd2SiTi
data_[Ti4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8540] _cell_length_b [3.8540] _cell_length_c [17.3887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiSiPd2] _chemical_formula_sum '[Ti4 Si4 Pd8]' _cell_volume [258.2854] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2403 0.2500 0.6250 1 ]
agm002681746
Be2HPb
data_[Be8H4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9767] _cell_length_b [5.9767] _cell_length_c [5.9767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Be2HPb] _chemical_formula_sum '[Be8 H4 Pb4]' _cell_volume [213.4961] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 8 0.2500 0.2500 0.2500 1 H H1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
agm003751292
AlBRh4
data_[Al2B2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.6261] _cell_length_b [5.7145] _cell_length_c [5.4392] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6093] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlBRh4] _chemical_formula_sum '[Al2 B2 Rh8]' _cell_volume [168.4191] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.4789 0.0000 0.0107 1 B B1 2 0.0822 0.0000 0.4446 1 Rh Rh2 4 0.1786 0.2603 0.7333 1 Rh Rh3 4 0.2991 0.2497 0.2834 1 ]
agm004587763
Hf2PaTe6Tl2
data_[Hf4Pa2Tl4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0855] _cell_length_b [12.3071] _cell_length_c [8.9067] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf2Pa(TlTe3)2] _chemical_formula_sum '[Hf4 Pa2 Tl4 Te12]' _cell_volume [750.8237] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.3313 0.5000 1 Pa Pa1 2 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.0000 0.1590 0.0000 1 Te Te3 8 0.2417 0.8269 0.7101 1 Te Te4 4 0.2161 0.5000 0.7078 1 ]
agm001588563
C2GaVW
data_[V1Ga1W1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0066] _cell_length_b [4.0066] _cell_length_c [4.9498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VGaWC2] _chemical_formula_sum '[V1 Ga1 W1 C2]' _cell_volume [79.4587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 C C3 2 0.0000 0.5000 0.0000 1 ]
agm005631804
Ac2NdTl
data_[Ac8Nd4Tl4] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [24.8762] _cell_length_b [3.9609] _cell_length_c [6.2116] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7181] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2NdTl] _chemical_formula_sum '[Ac8 Nd4 Tl4]' _cell_volume [597.0159] _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 0.0576 0.0000 0.8386 1 Ac Ac1 4 0.1800 0.0000 0.3726 1 Nd Nd2 4 0.1904 0.5000 0.8697 1 Tl Tl3 4 0.0626 0.5000 0.3627 1 ]
agm002080336
AuHMnPd
data_[Mn3H3Pd3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9561] _cell_length_b [2.9561] _cell_length_c [20.2208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MnHPdAu] _chemical_formula_sum '[Mn3 H3 Pd3 Au3]' _cell_volume [153.0240] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.0000 0.7961 1 H H1 3 0.0000 0.0000 0.1945 1 Pd Pd2 3 0.0000 0.0000 0.5706 1 Au Au3 3 0.0000 0.0000 0.0226 1 ]
agm005559807
Cs2Ga3Pt2
data_[Cs4Ga6Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [13.6212] _cell_length_b [4.2569] _cell_length_c [8.5076] _cell_angle_alpha [90.0000] _cell_angle_beta [128.1630] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ga3Pt2] _chemical_formula_sum '[Cs4 Ga6 Pt4]' _cell_volume [387.8607] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1422 0.0000 0.7651 1 Ga Ga1 4 0.1731 0.5000 0.4317 1 Ga Ga2 2 0.0000 0.5000 0.0000 1 Pt Pt3 4 0.1093 0.0000 0.2129 1 ]
agm004815338
Ac4Cl2CoRu
data_[Ac4Co1Ru1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3216] _cell_length_b [4.2405] _cell_length_c [8.3788] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1145] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4CoRuCl2] _chemical_formula_sum '[Ac4 Co1 Ru1 Cl2]' _cell_volume [248.6184] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.2358 0.5000 0.2022 1 Ac Ac1 2 0.2682 0.0000 0.8005 1 Co Co2 1 0.5000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 Cl Cl4 1 0.0000 0.5000 0.5000 1 Cl Cl5 1 0.5000 0.0000 0.5000 1 ]
agm004398956
AlCd2Sb
data_[Al1Cd2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1950] _cell_length_b [3.1950] _cell_length_c [9.0096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlCd2Sb] _chemical_formula_sum '[Al1 Cd2 Sb1]' _cell_volume [91.9714] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.5000 0.5000 0.7624 1 Cd Cd1 1 0.0000 0.0000 0.9849 1 Cd Cd2 1 0.5000 0.5000 0.2320 1 Sb Sb3 1 0.0000 0.0000 0.5208 1 ]
agm005793348
HoNd2Ni
data_[Nd8Ho4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9742] _cell_length_b [9.9692] _cell_length_c [6.3862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Nd2HoNi] _chemical_formula_sum '[Nd8 Ho4 Ni4]' _cell_volume [444.0168] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1796 0.0666 0.3241 1 Ho Ho1 4 0.0369 0.2500 0.8478 1 Ni Ni2 4 0.1140 0.7500 0.5531 1 ]
agm003334866
Rh4Sn3Tb2
data_[Tb8Sn12Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.0085] _cell_length_b [16.2426] _cell_length_c [7.3443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Tb2Sn3Rh4] _chemical_formula_sum '[Tb8 Sn12 Rh16]' _cell_volume [716.7568] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.1025 0.4191 1 Sn Sn1 8 0.2500 0.2354 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Rh Rh3 8 0.0000 0.1695 0.0262 1 Rh Rh4 8 0.2500 0.0705 0.7500 1 ]
agm004767178
CoCs2GeO4
data_[Cs16Co8Ge8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.2868] _cell_length_b [12.6490] _cell_length_c [21.8089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2CoGeO4] _chemical_formula_sum '[Cs16 Co8 Ge8 O32]' _cell_volume [1458.4361] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 16 0.0000 0.0000 0.1745 1 Co Co1 8 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.0000 0.0000 0.0000 1 O O3 32 0.0299 0.1719 0.2933 1 ]
agm003471031
Bi2GaPr5
data_[Pr10Ga2Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [7.5303] _cell_length_b [7.5303] _cell_length_c [8.6302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Pr5GaBi2] _chemical_formula_sum '[Pr10 Ga2 Bi4]' _cell_volume [489.3829] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2350 0.7650 0.4703 1 Pr Pr1 2 0.0000 0.0000 0.7816 1 Ga Ga2 2 0.0000 0.0000 0.1690 1 Bi Bi3 4 0.0000 0.5000 0.2228 1 ]
agm002215271
GeOsSr
data_[Sr2Ge2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3686] _cell_length_b [4.3686] _cell_length_c [7.4268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SrGeOs] _chemical_formula_sum '[Sr2 Ge2 Os2]' _cell_volume [141.7407] _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 0.5000 0.3136 1 Ge Ge1 2 0.0000 0.5000 0.8306 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
agm004836801
CI2NPr4
data_[Pr4C1I2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7105] _cell_length_b [3.8748] _cell_length_c [8.1356] _cell_angle_alpha [90.0000] _cell_angle_beta [106.0675] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr4CI2N] _chemical_formula_sum '[Pr4 C1 I2 N1]' _cell_volume [203.2777] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.2213 0.5000 0.1704 1 Pr Pr1 2 0.2723 0.0000 0.8278 1 C C2 1 0.5000 0.5000 0.0000 1 I I3 1 0.0000 0.5000 0.5000 1 I I4 1 0.5000 0.0000 0.5000 1 N N5 1 0.0000 0.0000 0.0000 1 ]
agm005076223
GaO6PmRu
data_[Pm2Ga2Ru2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.1819] _cell_length_b [5.1819] _cell_length_c [10.0701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PmGaRuO6] _chemical_formula_sum '[Pm2 Ga2 Ru2 O12]' _cell_volume [234.1722] _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 Ga Ga1 2 0.3333 0.6667 0.7500 1 Ru Ru2 2 0.3333 0.6667 0.2500 1 O O3 12 0.0085 0.3709 0.1427 1 ]
agm002774123
Br2NaSc
data_[Na3Sc3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9503] _cell_length_b [3.9503] _cell_length_c [26.3855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaScBr2] _chemical_formula_sum '[Na3 Sc3 Br6]' _cell_volume [356.5862] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.0989 1 ]
agm003150057
AgGaTi
data_[Ti4Ga4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.7678] _cell_length_b [12.9682] _cell_length_c [4.1227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TiGaAg] _chemical_formula_sum '[Ti4 Ga4 Ag4]' _cell_volume [201.4387] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.3260 0.5000 1 Ga Ga1 4 0.0000 0.1709 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.5000 0.0000 1 ]
agm005890521
La4MgPr2
data_[La4Pr2Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [4.8605] _cell_length_b [4.8605] _cell_length_c [11.2476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [La4Pr2Mg] _chemical_formula_sum '[La4 Pr2 Mg1]' _cell_volume [265.7217] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2721 0.2721 0.2343 1 Pr Pr1 2 0.0000 0.5000 0.5000 1 Mg Mg2 1 0.0000 0.0000 0.0000 1 ]
agm001092060
Eu2KPb
data_[K4Eu8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Eu 1.2000 1.8500 1.1985 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.3338] _cell_length_b [8.3338] _cell_length_c [8.3338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KEu2Pb] _chemical_formula_sum '[K4 Eu8 Pb4]' _cell_volume [578.7954] _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 0.0000 0.0000 1 Eu Eu1 8 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
agm001442137
AsK2SiY
data_[K2Y1Si1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0879] _cell_length_b [6.0879] _cell_length_c [5.4748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2YSiAs] _chemical_formula_sum '[K2 Y1 Si1 As1]' _cell_volume [202.9121] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Si Si2 1 0.5000 0.5000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
agm004262183
CaSc2W
data_[Ca2Sc4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7557] _cell_length_b [3.0200] _cell_length_c [6.2680] _cell_angle_alpha [90.0000] _cell_angle_beta [95.2471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaSc2W] _chemical_formula_sum '[Ca2 Sc4 W2]' _cell_volume [183.8995] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Sc Sc1 4 0.2363 0.5000 0.7054 1 W W2 2 0.0000 0.0000 0.5000 1 ]
agm001092191
La2SmTm
data_[La8Sm4Tm4] 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 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2309] _cell_length_b [8.2309] _cell_length_c [8.2309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2SmTm] _chemical_formula_sum '[La8 Sm4 Tm4]' _cell_volume [557.6336] _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 8 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 ]
agm001318539
PaPdYZn
data_[Y4Pa4Zn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0832] _cell_length_b [7.0832] _cell_length_c [7.0832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YPaZnPd] _chemical_formula_sum '[Y4 Pa4 Zn4 Pd4]' _cell_volume [355.3705] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
agm003511809
AcGe7Tc2
data_[Ac2Tc4Ge14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.8329] _cell_length_b [10.5486] _cell_length_c [4.8498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcTc2Ge7] _chemical_formula_sum '[Ac2 Tc4 Ge14]' _cell_volume [451.8724] _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 Tc Tc1 4 0.0000 0.2753 0.5000 1 Ge Ge2 8 0.2230 0.1188 0.5000 1 Ge Ge3 4 0.0000 0.3115 0.0000 1 Ge Ge4 2 0.0000 0.5000 0.5000 1 ]
agm004563727
Ac4Bi2CuN2
data_[Ac8Cu2Bi4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4286] _cell_length_b [4.0938] _cell_length_c [8.2655] _cell_angle_alpha [90.0000] _cell_angle_beta [109.8879] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac4Cu(BiN)2] _chemical_formula_sum '[Ac8 Cu2 Bi4 N4]' _cell_volume [554.5708] _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 4 0.0451 0.5000 0.7551 1 Ac Ac1 4 0.2136 0.0000 0.1578 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.1309 0.0000 0.5066 1 N N4 4 0.1730 0.5000 0.9738 1 ]
agm003372238
Ho5La12Tb2
data_[La24Tb4Ho10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5064] _cell_length_b [7.6357] _cell_length_c [10.0612] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7999] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La12Tb2Ho5] _chemical_formula_sum '[La24 Tb4 Ho10]' _cell_volume [1325.5935] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.1603 0.2494 0.8451 1 La La1 8 0.1637 0.2308 0.4918 1 Tb Tb2 4 0.0000 0.3014 0.0000 1 La La3 4 0.0010 0.0000 0.7963 1 La La4 4 0.0164 0.5000 0.3558 1 Ho Ho5 4 0.1745 0.0000 0.1689 1 Ho Ho6 4 0.1790 0.5000 0.1912 1 Ho Ho7 2 0.0000 0.0000 0.5000 1 ]
agm003138352
NbS2Tl
data_[Nb4Tl4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8634] _cell_length_b [5.7271] _cell_length_c [11.3241] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NbTlS2] _chemical_formula_sum '[Nb4 Tl4 S8]' _cell_volume [413.7015] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0048 0.2285 0.2724 1 Tl Tl1 4 0.2522 0.0328 0.5723 1 S S2 4 0.2393 0.5338 0.4055 1 S S3 4 0.2926 0.0123 0.2583 1 ]
agm004814017
Br2CoNd4Pd
data_[Nd4Co1Pd1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1932] _cell_length_b [4.1013] _cell_length_c [8.1231] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0257] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd4CoPdBr2] _chemical_formula_sum '[Nd4 Co1 Pd1 Br2]' _cell_volume [229.1412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.2525 0.5000 0.1960 1 Nd Nd1 2 0.2824 0.0000 0.8064 1 Co Co2 1 0.5000 0.5000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.0000 1 Br Br4 1 0.0000 0.5000 0.5000 1 Br Br5 1 0.5000 0.0000 0.5000 1 ]
agm001580748
CuHg2InPt
data_[In1Cu1Hg2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2679] _cell_length_b [5.2679] _cell_length_c [4.8959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InCuHg2Pt] _chemical_formula_sum '[In1 Cu1 Hg2 Pt1]' _cell_volume [135.8657] _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 [ In In0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm001513796
Cr2PSrTi
data_[Sr1Ti1Cr2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4160] _cell_length_b [4.4160] _cell_length_c [4.8869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTiCr2P] _chemical_formula_sum '[Sr1 Ti1 Cr2 P1]' _cell_volume [95.2981] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Cr Cr2 2 0.0000 0.5000 0.0000 1 P P3 1 0.5000 0.5000 0.5000 1 ]
agm004934390
O6OsSnTl2
data_[Tl8Sn4Os4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1521] _cell_length_b [8.1521] _cell_length_c [8.1521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tl2SnOsO6] _chemical_formula_sum '[Tl8 Sn4 Os4 O24]' _cell_volume [541.7577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2596 1 ]
agm002706099
BiCrN2
data_[Cr4Bi4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7176] _cell_length_b [5.7176] _cell_length_c [5.7176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrBiN2] _chemical_formula_sum '[Cr4 Bi4 N8]' _cell_volume [186.9122] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
agm006018536
GaSc8Se6
data_[Sc8Ga1Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.1241] _cell_length_b [10.1241] _cell_length_c [3.7217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Sc8GaSe6] _chemical_formula_sum '[Sc8 Ga1 Se6]' _cell_volume [330.3565] _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 6 0.0229 0.2837 0.7502 1 Sc Sc1 2 0.3333 0.6667 0.2503 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Se Se3 6 0.1342 0.6673 0.7471 1 ]
agm001499935
NiRu2TaW
data_[Ta1Ni1Ru2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6247] _cell_length_b [4.6247] _cell_length_c [4.8611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaNiRu2W] _chemical_formula_sum '[Ta1 Ni1 Ru2 W1]' _cell_volume [103.9675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 W W3 1 0.0000 0.0000 0.0000 1 ]
agm005494247
Cl3Te
data_[Te2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.8095] _cell_length_b [6.7778] _cell_length_c [7.9155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [TeCl3] _chemical_formula_sum '[Te2 Cl6]' _cell_volume [311.6770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.3771 1 Cl Cl1 4 0.0000 0.2517 0.1784 1 Cl Cl2 2 0.0000 0.5000 0.6103 1 ]
agm003764715
InPmY6
data_[Pm3Y18In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2885] _cell_length_b [9.2885] _cell_length_c [10.1761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [PmY6In] _chemical_formula_sum '[Pm3 Y18 In3]' _cell_volume [760.3414] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.5000 1 Y Y1 18 0.0197 0.7628 0.2206 1 In In2 3 0.0000 0.0000 0.0000 1 ]
agm001045102
AsTmZn
data_[Tm6Zn6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6279] _cell_length_b [4.6279] _cell_length_c [23.0692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TmZnAs] _chemical_formula_sum '[Tm6 Zn6 As6]' _cell_volume [427.8961] _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 [ Tm Tm0 6 0.0000 0.0000 0.4114 1 Zn Zn1 6 0.0000 0.0000 0.1725 1 As As2 6 0.0000 0.0000 0.2833 1 ]
agm004823022
NaPbPm2Se4
data_[Na4Pm8Pb4Se16] 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 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.5401] _cell_length_b [8.6239] _cell_length_c [12.0762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NaPm2PbSe4] _chemical_formula_sum '[Na4 Pm8 Pb4 Se16]' _cell_volume [889.4008] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 Se Se4 8 0.0000 0.0078 0.7549 1 Se Se5 8 0.2415 0.2500 0.9987 1 ]
agm003657149
Cl5Dy4Ni
data_[Dy8Ni2Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.9295] _cell_length_b [3.8525] _cell_length_c [8.1566] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy4NiCl5] _chemical_formula_sum '[Dy8 Ni2 Cl10]' _cell_volume [548.9022] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0008 0.0000 0.2214 1 Dy Dy1 4 0.1497 0.5000 0.0831 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 Cl Cl3 4 0.1676 0.0000 0.3282 1 Cl Cl4 4 0.1779 0.0000 0.8539 1 Cl Cl5 2 0.0000 0.5000 0.5000 1 ]
agm003726927
CNZr3
data_[Zr6C2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.6146] _cell_length_b [3.4301] _cell_length_c [8.7244] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5731] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Zr3CN] _chemical_formula_sum '[Zr6 C2 N2]' _cell_volume [165.1667] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.2078 0.2500 0.7574 1 Zr Zr1 2 0.2375 0.7500 0.0801 1 Zr Zr2 2 0.2751 0.2500 0.4013 1 C C3 2 0.0141 0.2500 0.1671 1 N N4 2 0.4796 0.7500 0.3502 1 ]
agm003520457
In8Pt2Sr
data_[Sr1In8Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3965] _cell_length_b [6.3965] _cell_length_c [8.6593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr(In4Pt)2] _chemical_formula_sum '[Sr1 In8 Pt2]' _cell_volume [354.2983] _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 In In1 8 0.2469 0.2469 0.1926 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 ]
agm2000126131
Pm2Zr
data_[Pm8Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2313] _cell_length_b [3.5233] _cell_length_c [20.4379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Zr] _chemical_formula_sum '[Pm8 Zr4]' _cell_volume [952.7660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0187 0.0000 0.5933 1 Pm Pm1 4 0.2474 0.5000 0.6330 1 Zr Zr2 4 0.1550 0.5000 0.4877 1 ]
agm001339861
AuBaRbSe
data_[Rb4Ba4Au4Se4] 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 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0842] _cell_length_b [8.0842] _cell_length_c [8.0842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbBaAuSe] _chemical_formula_sum '[Rb4 Ba4 Au4 Se4]' _cell_volume [528.3376] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Ba Ba1 4 0.2500 0.2500 0.7500 1 Au Au2 4 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.0000 0.5000 1 ]
agm002417069
BeCoLa3
data_[La3Be1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2658] _cell_length_b [5.2658] _cell_length_c [5.2658] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3BeCo] _chemical_formula_sum '[La3 Be1 Co1]' _cell_volume [146.0128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Co Co2 1 0.0000 0.0000 0.0000 1 ]
agm004014905
BeCl2Re
data_[Be2Re2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.8553] _cell_length_b [5.3574] _cell_length_c [9.6884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BeReCl2] _chemical_formula_sum '[Be2 Re2 Cl4]' _cell_volume [148.2013] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.5000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.2005 1 ]
agm001632231
AlMgOY2
data_[Y2Mg1Al1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 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 [4.8085] _cell_length_b [4.8085] _cell_length_c [4.2728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2MgAlO] _chemical_formula_sum '[Y2 Mg1 Al1 O1]' _cell_volume [98.7943] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm004515118
Pt4RhSi3Sm2
data_[Sm2Si3Pt4Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1555] _cell_length_b [4.1555] _cell_length_c [10.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2Si3Pt4Rh] _chemical_formula_sum '[Sm2 Si3 Pt4 Rh1]' _cell_volume [180.9912] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.5000 0.7447 1 Si Si1 2 0.0000 0.5000 0.1282 1 Si Si2 1 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.3507 1 Pt Pt4 1 0.0000 0.0000 0.0000 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
agm004655155
Dy3Er6Tb2Zr
data_[Tb4Dy6Er12Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0565] _cell_length_b [10.4732] _cell_length_c [11.5636] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9800] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb2Dy3Er6Zr] _chemical_formula_sum '[Tb4 Dy6 Er12 Zr2]' _cell_volume [722.3896] _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 0.3332 0.0000 1 Dy Dy1 4 0.0000 0.1664 0.5000 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Er Er3 8 0.2450 0.1634 0.2452 1 Er Er4 4 0.2449 0.0000 0.7553 1 Zr Zr5 2 0.0000 0.0000 0.0000 1 ]
agm002815403
ClCuPd2
data_[Cu4Pd8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0008] _cell_length_b [7.0008] _cell_length_c [5.4622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CuPd2Cl] _chemical_formula_sum '[Cu4 Pd8 Cl4]' _cell_volume [267.7091] _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 [ Cu Cu0 4 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.2437 0.2500 0.1250 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm004352933
BrIn2W
data_[In2W1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0825] _cell_length_b [5.3100] _cell_length_c [5.3626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [In2WBr] _chemical_formula_sum '[In2 W1 Br1]' _cell_volume [87.7767] _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 [ In In0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.0000 1 W W2 1 0.5000 0.0000 0.5000 1 Br Br3 1 0.0000 0.5000 0.5000 1 ]
agm005876526
ErRh4Zr
data_[Er2Zr2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0676] _cell_length_b [3.2902] _cell_length_c [6.7073] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ErZrRh4] _chemical_formula_sum '[Er2 Zr2 Rh8]' _cell_volume [208.7210] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.1546 0.5000 0.3518 1 Rh Rh3 4 0.1716 0.5000 0.8121 1 ]
agm001047828
HfLiTm
data_[Li2Tm2Hf2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Hf 1.3000 1.5500 0.8500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.2389] _cell_length_b [3.2389] _cell_length_c [13.6269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LiTmHf] _chemical_formula_sum '[Li2 Tm2 Hf2]' _cell_volume [142.9556] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.9311 1 Tm Tm1 2 0.0000 0.5000 0.6040 1 Hf Hf2 2 0.0000 0.5000 0.2357 1 ]
agm004960930
AgAlI6Rb2
data_[Rb6Al3Ag3I18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.4226] _cell_length_b [8.4226] _cell_length_c [21.3255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Rb2AlAgI6] _chemical_formula_sum '[Rb6 Al3 Ag3 I18]' _cell_volume [1310.1530] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 0.0000 0.0000 0.4431 1 Rb Rb1 3 0.0000 0.0000 0.9463 1 Al Al2 3 0.0000 0.0000 0.6839 1 Ag Ag3 3 0.0000 0.0000 0.2607 1 I I4 9 0.0226 0.4507 0.4125 1 I I5 9 0.1194 0.7477 0.2561 1 ]
agm005676700
Fe2H6Pa
data_[Pa2Fe4H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.3185] _cell_length_b [6.9449] _cell_length_c [4.4250] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3858] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa(FeH3)2] _chemical_formula_sum '[Pa2 Fe4 H12]' _cell_volume [131.6126] _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 0.0000 0.5000 0.0000 1 Fe Fe1 4 0.0000 0.1755 0.5000 1 H H2 8 0.1107 0.8006 0.8494 1 H H3 4 0.2319 0.5000 0.5239 1 ]
agm002685746
HLa2Ti
data_[La8Ti4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2323] _cell_length_b [7.2323] _cell_length_c [7.2323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2TiH] _chemical_formula_sum '[La8 Ti4 H4]' _cell_volume [378.2934] _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 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 ]
agm003521382
LaO8Re2
data_[La2Re4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8441] _cell_length_b [5.5647] _cell_length_c [6.2584] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6150] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La(ReO4)2] _chemical_formula_sum '[La2 Re4 O16]' _cell_volume [357.8995] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Re Re1 4 0.2032 0.0000 0.6884 1 O O2 8 0.1289 0.2355 0.7961 1 O O3 4 0.1265 0.5000 0.1927 1 O O4 4 0.1545 0.0000 0.3849 1 ]
agm004593184
AuHf2Ni7Sb2
data_[Hf4Ni14Sb4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5289] _cell_length_b [3.5289] _cell_length_c [30.4012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf2Ni7Sb2Au] _chemical_formula_sum '[Hf4 Ni14 Sb4 Au2]' _cell_volume [378.5802] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.3738 1 Ni Ni1 8 0.0000 0.5000 0.0656 1 Ni Ni2 4 0.0000 0.0000 0.2745 1 Ni Ni3 2 0.0000 0.0000 0.5000 1 Sb Sb4 4 0.0000 0.0000 0.1915 1 Au Au5 2 0.0000 0.0000 0.0000 1 ]
oqmd-5945537
N2OSbSc
data_[Sc4Sb4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5167] _cell_length_b [8.0276] _cell_length_c [5.2595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScSbN2O] _chemical_formula_sum '[Sc4 Sb4 N8 O4]' _cell_volume [232.9184] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0651 0.7500 0.9638 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 N N2 8 0.1966 0.0781 0.1913 1 O O3 4 0.0625 0.2500 0.6482 1 ]
agm001450382
CrI2TlZn
data_[Tl1Zn1Cr1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8664] _cell_length_b [5.8664] _cell_length_c [5.2134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlZnCrI2] _chemical_formula_sum '[Tl1 Zn1 Cr1 I2]' _cell_volume [179.4182] _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 0.0000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
agm004613328
As2Pb3Pr6Te
data_[Pr12Te2As4Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.0813] _cell_length_b [4.3520] _cell_length_c [9.3029] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5921] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6TeAs2Pb3] _chemical_formula_sum '[Pr12 Te2 As4 Pb6]' _cell_volume [770.5819] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0091 0.0000 0.2527 1 Pr Pr1 4 0.1670 0.5000 0.1028 1 Pr Pr2 4 0.1736 0.5000 0.5648 1 Te Te3 2 0.0000 0.5000 0.0000 1 As As4 4 0.1676 0.0000 0.3324 1 Pb Pb5 4 0.1631 0.0000 0.8286 1 Pb Pb6 2 0.0000 0.5000 0.5000 1 ]
agm004237453
TcTe2W
data_[Tc1Te2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.8736] _cell_length_b [3.9523] _cell_length_c [6.8607] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TcTe2W] _chemical_formula_sum '[Tc1 Te2 W1]' _cell_volume [105.0147] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.1530 0.5000 0.6273 1 Te Te1 1 0.0953 0.0000 0.9024 1 Te Te2 1 0.6540 0.5000 0.3479 1 W W3 1 0.5977 0.0000 0.6224 1 ]
agm005661039
Bi3Ce2Ho
data_[Ce32Ho16Bi48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [9.1008] _cell_length_b [12.8848] _cell_length_c [27.3508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Ce2HoBi3] _chemical_formula_sum '[Ce32 Ho16 Bi48]' _cell_volume [3207.2048] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 16 0.0000 0.0000 0.2509 1 Ce Ce1 16 0.0000 0.0000 0.4175 1 Ho Ho2 16 0.0000 0.0000 0.0835 1 Bi Bi3 32 0.0032 0.2474 0.0844 1 Bi Bi4 16 0.0068 0.2500 0.2500 1 ]
oqmd-9938046
Si2TcTm2
data_[Tm8Si8Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6751] _cell_length_b [4.1480] _cell_length_c [9.9703] _cell_angle_alpha [90.0000] _cell_angle_beta [118.2601] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2Si2Tc] _chemical_formula_sum '[Tm8 Si8 Tc4]' _cell_volume [388.8680] _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 [ Tm Tm0 4 0.0058 0.0000 0.1777 1 Tm Tm1 4 0.1871 0.0000 0.6102 1 Si Si2 4 0.0043 0.5000 0.3787 1 Si Si3 4 0.1397 0.5000 0.0597 1 Tc Tc4 4 0.2273 0.5000 0.8696 1 ]
agm002723184
CdPRh2
data_[Cd4P4Rh8] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2294] _cell_length_b [6.2294] _cell_length_c [6.2294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdPRh2] _chemical_formula_sum '[Cd4 P4 Rh8]' _cell_volume [241.7334] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.2500 0.2500 0.2500 1 ]
agm001930507
BrPr2Tb
data_[Tb3Pr6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7351] _cell_length_b [3.7351] _cell_length_c [32.0609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbPr2Br] _chemical_formula_sum '[Tb3 Pr6 Br3]' _cell_volume [387.3554] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 -0.0000 -0.0000 0.5000 1 Pr Pr1 6 0.0000 0.0000 0.2574 1 Br Br2 3 0.0000 0.0000 0.0000 1 ]
oqmd-1928455
Au3La3Sb4
data_[La12Sb16Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [10.1991] _cell_length_b [10.1991] _cell_length_c [10.1991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [La3Sb4Au3] _chemical_formula_sum '[La12 Sb16 Au12]' _cell_volume [1060.9284] _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 12 0.0000 0.2500 0.8750 1 Sb Sb1 16 0.0861 0.4139 0.5861 1 Au Au2 12 0.0000 0.2500 0.3750 1 ]
agm004926105
AgPtRb2Tl6
data_[Rb12Tl36Ag6Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.6805] _cell_length_b [7.6805] _cell_length_c [39.1237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb2Tl6AgPt] _chemical_formula_sum '[Rb12 Tl36 Ag6 Pt6]' _cell_volume [1998.7147] _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 [ Rb Rb0 6 0.0000 0.0000 0.1088 1 Rb Rb1 6 0.0000 0.0000 0.2800 1 Tl Tl2 18 0.0402 0.5201 0.2997 1 Tl Tl3 18 0.0471 0.5235 0.8653 1 Ag Ag4 6 0.0000 0.0000 0.4254 1 Pt Pt5 3 -0.0000 -0.0000 0.5000 1 Pt Pt6 3 0.0000 0.0000 0.0000 1 ]
agm005865372
DyPm8Sm2
data_[Pm16Sm4Dy2] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5160] _cell_length_b [5.1424] _cell_length_c [8.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2759] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8Sm2Dy] _chemical_formula_sum '[Pm16 Sm4 Dy2]' _cell_volume [747.2949] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0455 0.0000 0.7284 1 Pm Pm1 4 0.0907 0.5000 0.4529 1 Pm Pm2 4 0.1361 0.0000 0.1814 1 Pm Pm3 4 0.1815 0.5000 0.9095 1 Sm Sm4 4 0.2268 0.0000 0.6359 1 Dy Dy5 2 0.0000 0.5000 0.0000 1 ]
mp-1094348
MgTi
data_[Mg6Ti6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.9265] _cell_length_b [2.9703] _cell_length_c [7.4496] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4142] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgTi] _chemical_formula_sum '[Mg6 Ti6]' _cell_volume [234.1641] _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 [ Mg Mg0 2 0.0580 0.0000 0.6191 1 Mg Mg1 2 0.1661 0.5000 0.3276 1 Mg Mg2 2 0.3882 0.0000 0.2754 1 Ti Ti3 2 0.2220 0.5000 0.9336 1 Ti Ti4 2 0.3368 0.0000 0.6958 1 Ti Ti5 2 0.4955 0.5000 0.9820 1 ]
oqmd-2016591
Ca2N3P
data_[Ca16P8N24] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.1856] _cell_length_b [10.2917] _cell_length_c [11.2365] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ca2PN3] _chemical_formula_sum '[Ca16 P8 N24]' _cell_volume [599.6787] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.0000 0.0514 0.8577 1 Ca Ca1 8 0.0000 0.1379 0.4259 1 P P2 8 0.0000 0.2436 0.6647 1 N N3 8 0.0000 0.0870 0.6398 1 N N4 8 0.0000 0.1605 0.0494 1 N N5 8 0.2500 0.2115 0.2500 1 ]
agm002001995
HTb2U
data_[Tb6U3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2209] _cell_length_b [3.2209] _cell_length_c [28.2277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2UH] _chemical_formula_sum '[Tb6 U3 H3]' _cell_volume [253.6045] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1143 1 U U1 3 0.0000 0.0000 0.0000 1 H H2 3 -0.0000 -0.0000 0.5000 1 ]
agm004418517
KRe2Rh
data_[K1Re2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7398] _cell_length_b [3.7398] _cell_length_c [5.0400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KRe2Rh] _chemical_formula_sum '[K1 Re2 Rh1]' _cell_volume [70.4886] _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 0.0000 0.0000 0.5000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
agm005535950
Nd3Tb7
data_[Tb14Nd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3271] _cell_length_b [5.0819] _cell_length_c [7.2099] _cell_angle_alpha [90.0000] _cell_angle_beta [101.3847] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb7Nd3] _chemical_formula_sum '[Tb14 Nd6]' _cell_volume [658.2951] _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 0.0994 0.5000 0.2994 1 Tb Tb1 4 0.1002 0.5000 0.8006 1 Tb Tb2 4 0.1997 0.0000 0.0995 1 Tb Tb3 2 0.0000 0.0000 0.5000 1 Nd Nd4 4 0.1989 0.0000 0.6001 1 Nd Nd5 2 0.0000 0.0000 0.0000 1 ]