Datasets:
c-bone
/
lematerial_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringlengths
6
13
Reduced Formula
stringlengths
1
23
CIF
stringlengths
760
15.5k
agm003762363
CTi6Tl
data_[Ti18Tl3C3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.9887] _cell_length_b [7.9887] _cell_length_c [7.2052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ti6TlC] _chemical_formula_sum '[Ti18 Tl3 C3]' _cell_volume [398.2260] _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 [ Ti Ti0 18 0.0708 0.2448 0.1601 1 Tl Tl1 3 0.0000 0.0000 0.5000 1 C C2 3 0.0000 0.0000 0.0000 1 ]
agm003620665
NbSiTi2
data_[Ti8Nb4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4460] _cell_length_b [9.7295] _cell_length_c [7.8287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ti2NbSi] _chemical_formula_sum '[Ti8 Nb4 Si4]' _cell_volume [262.4834] _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 8 0.0000 0.3644 0.5399 1 Nb Nb1 4 0.0000 0.0571 0.7500 1 Si Si2 4 0.0000 0.2323 0.2500 1 ]
agm005819526
Cl4GeHg
data_[Hg4Ge4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.9613] _cell_length_b [8.8597] _cell_length_c [10.0067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HgGeCl4] _chemical_formula_sum '[Hg4 Ge4 Cl16]' _cell_volume [1060.4475] _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 [ Hg Hg0 4 0.1922 0.2500 0.1785 1 Ge Ge1 4 0.0723 0.2500 0.6919 1 Cl Cl2 8 0.0595 0.0534 0.8146 1 Cl Cl3 4 0.0596 0.7500 0.4522 1 Cl Cl4 4 0.2298 0.2500 0.5912 1 ]
agm005076633
NaO6PuY
data_[Na1Y1Pu1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.5655] _cell_length_b [5.5655] _cell_length_c [4.8545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [NaYPuO6] _chemical_formula_sum '[Na1 Y1 Pu1 O6]' _cell_volume [130.2230] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.6667 0.3333 0.0000 1 Pu Pu2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0304 0.3825 0.7300 1 ]
oqmd-5992307
LaNiZn
data_[La3Zn3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1380] _cell_length_b [8.1380] _cell_length_c [3.1839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LaZnNi] _chemical_formula_sum '[La3 Zn3 Ni3]' _cell_volume [182.6152] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.3031 0.0000 1 Zn Zn1 2 0.3333 0.6667 0.0000 1 Zn Zn2 1 0.0000 0.0000 0.5000 1 Ni Ni3 3 0.0000 0.6195 0.5000 1 ]
agm003412088
CuGa3Y2
data_[Y2Ga3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6433] _cell_length_b [4.3712] _cell_length_c [7.5653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Y2Ga3Cu] _chemical_formula_sum '[Y2 Ga3 Cu1]' _cell_volume [120.4807] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.4980 1 Y Y1 1 0.0000 0.5000 0.0033 1 Ga Ga2 1 0.5000 0.0000 0.1764 1 Ga Ga3 1 0.5000 0.0000 0.8359 1 Ga Ga4 1 0.5000 0.5000 0.6565 1 Cu Cu5 1 0.5000 0.5000 0.3299 1 ]
agm2000011901
CuS
data_[Cu4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [16.4633] _cell_length_b [5.3144] _cell_length_c [8.0374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [CuS] _chemical_formula_sum '[Cu4 S4]' _cell_volume [703.2095] _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 2 0.4881 0.4905 0.3054 1 Cu Cu1 2 0.5458 0.0091 0.7956 1 S S2 2 0.4599 0.3719 0.0526 1 S S3 2 0.5051 0.0153 0.5442 1 ]
oqmd-9785724
AsPt17
data_[As2Pt34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5304] _cell_length_b [5.5304] _cell_length_c [30.9065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [AsPt17] _chemical_formula_sum '[As2 Pt34]' _cell_volume [818.6434] _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 [ As As0 2 0.3333 0.6667 0.7962 1 Pt Pt1 6 0.0001 0.5000 0.7254 1 Pt Pt2 6 0.1656 0.3313 0.1987 1 Pt Pt3 6 0.1664 0.3328 0.4252 1 Pt Pt4 6 0.1668 0.3337 0.6500 1 Pt Pt5 3 0.0000 0.5000 0.5000 1 Pt Pt6 2 0.0000 0.0000 0.2747 1 Pt Pt7 2 0.3333 0.6667 0.3508 1 Pt Pt8 2 0.3333 0.6667 0.5745 1 Pt Pt9 1 0.0000 0.0000 0.5000 1 ]
agm003498607
Ba6Ir2Tl
data_[Ba12Tl2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5071] _cell_length_b [6.1468] _cell_length_c [10.7350] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0410] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6TlIr2] _chemical_formula_sum '[Ba12 Tl2 Ir4]' _cell_volume [876.7180] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0252 0.0000 0.1946 1 Ba Ba1 4 0.1523 0.5000 0.5951 1 Ba Ba2 4 0.2135 0.5000 0.0900 1 Tl Tl3 2 0.0000 0.0000 0.5000 1 Ir Ir4 4 0.1778 0.0000 0.0977 1 ]
agm002966887
CaIr2La2
data_[Ca2La4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.5279] _cell_length_b [8.5279] _cell_length_c [3.3757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca(LaIr)2] _chemical_formula_sum '[Ca2 La4 Ir4]' _cell_volume [245.4925] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 La La1 4 0.1387 0.3613 0.0000 1 Ir Ir2 4 0.1643 0.6643 0.5000 1 ]
oqmd-9821451
BrCeLaP
data_[La2Ce2P2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1939] _cell_length_b [4.1939] _cell_length_c [15.1689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LaCePBr] _chemical_formula_sum '[La2 Ce2 P2 Br2]' _cell_volume [231.0632] _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 0.3333 0.6667 0.1032 1 Ce Ce1 2 0.3333 0.6667 0.3978 1 P P2 1 0.0000 0.0000 0.0000 1 P P3 1 0.0000 0.0000 0.5000 1 Br Br4 2 0.3333 0.6667 0.7498 1 ]
agm001313155
CaPdPuRu
data_[Ca4Pu4Pd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8754] _cell_length_b [6.8754] _cell_length_c [6.8754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPuPdRu] _chemical_formula_sum '[Ca4 Pu4 Pd4 Ru4]' _cell_volume [325.0099] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
agm003306045
Bi3Cs2In2
data_[Cs2In2Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.7936] _cell_length_b [7.5745] _cell_length_c [9.5382] _cell_angle_alpha [93.3182] _cell_angle_beta [90.4819] _cell_angle_gamma [108.2053] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs2In2Bi3] _chemical_formula_sum '[Cs2 In2 Bi3]' _cell_volume [328.3089] _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 [ Cs Cs0 2 0.1357 0.2613 0.3557 1 In In1 2 0.3481 0.6969 0.0064 1 Bi Bi2 2 0.1744 0.3524 0.7872 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 ]
agm002582368
BiS3Sc
data_[Sc1Bi1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8964] _cell_length_b [4.8964] _cell_length_c [4.8964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScBiS3] _chemical_formula_sum '[Sc1 Bi1 S3]' _cell_volume [117.3918] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
agm002918747
Bi2BrCu2
data_[Cu4Bi4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9908] _cell_length_b [4.9908] _cell_length_c [10.0964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cu2Bi2Br] _chemical_formula_sum '[Cu4 Bi4 Br2]' _cell_volume [251.4845] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0000 0.3730 1 Bi Bi1 4 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
agm002690486
BrLi2O
data_[Li8Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0780] _cell_length_b [6.0780] _cell_length_c [6.0780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2BrO] _chemical_formula_sum '[Li8 Br4 O4]' _cell_volume [224.5296] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Br Br1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
agm002449512
Bi3ClOs
data_[Bi3Os1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3833] _cell_length_b [5.3833] _cell_length_c [5.3833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Bi3OsCl] _chemical_formula_sum '[Bi3 Os1 Cl1]' _cell_volume [156.0101] _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 [ Bi Bi0 3 0.0000 0.0000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
agm006021517
BiHg4In12
data_[In24Hg8Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [10.0919] _cell_length_b [10.0919] _cell_length_c [10.0919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [In12Hg4Bi] _chemical_formula_sum '[In24 Hg8 Bi2]' _cell_volume [1027.8192] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 24 0.0000 0.3467 0.1490 1 Hg Hg1 8 0.2500 0.2500 0.2500 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 ]
agm004354483
AuScTc2
data_[Sc1Tc2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9886] _cell_length_b [4.8295] _cell_length_c [4.7578] _cell_angle_alpha [90.0000] _cell_angle_beta [92.9744] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ScTc2Au] _chemical_formula_sum '[Sc1 Tc2 Au1]' _cell_volume [68.5772] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.0000 1 Tc Tc1 2 0.1830 0.0000 0.2293 1 Au Au2 1 0.0000 0.5000 0.5000 1 ]
agm003600496
DyGaMg
data_[Dy4Mg4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7934] _cell_length_b [4.4338] _cell_length_c [7.2826] _cell_angle_alpha [90.0000] _cell_angle_beta [126.7773] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyMgGa] _chemical_formula_sum '[Dy4 Mg4 Ga4]' _cell_volume [279.1514] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0640 0.5000 0.8210 1 Mg Mg1 4 0.1778 0.0000 0.5894 1 Ga Ga2 4 0.1488 0.0000 0.1612 1 ]
agm005995502
Br8KZr2
data_[K1Zr2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [9.7838] _cell_length_b [9.7838] _cell_length_c [5.4095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K(ZrBr4)2] _chemical_formula_sum '[K1 Zr2 Br8]' _cell_volume [448.4345] _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 0.0000 1 Zr Zr1 2 0.3333 0.6667 0.2550 1 Br Br2 6 0.1826 0.3653 0.2630 1 Br Br3 2 0.3333 0.6667 0.7582 1 ]
agm001330746
CaCdPbTb
data_[Ca4Tb4Cd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6722] _cell_length_b [7.6722] _cell_length_c [7.6722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaTbCdPb] _chemical_formula_sum '[Ca4 Tb4 Cd4 Pb4]' _cell_volume [451.6053] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm001984019
HfSm2Zr
data_[Sm6Hf3Zr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3626] _cell_length_b [3.3626] _cell_length_c [33.1306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sm2HfZr] _chemical_formula_sum '[Sm6 Hf3 Zr3]' _cell_volume [324.4281] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0000 0.0000 0.2493 1 Hf Hf1 3 -0.0000 -0.0000 0.5000 1 Zr Zr2 3 0.0000 0.0000 0.0000 1 ]
agm004932516
AlAu6Ba2Pb
data_[Ba4Al2Pb2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8567] _cell_length_b [6.1331] _cell_length_c [9.0187] _cell_angle_alpha [90.0000] _cell_angle_beta [129.9020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2AlPbAu6] _chemical_formula_sum '[Ba4 Al2 Pb2 Au12]' _cell_volume [545.5439] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2434 0.0000 0.7037 1 Al Al1 2 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.0000 0.5000 0.5000 1 Au Au3 8 0.0167 0.2513 0.7890 1 Au Au4 4 0.2433 0.0000 0.1069 1 ]
agm005718351
AlNd3Zn2
data_[Nd6Al2Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2392] _cell_length_b [5.2392] _cell_length_c [12.8273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Nd3AlZn2] _chemical_formula_sum '[Nd6 Al2 Zn4]' _cell_volume [304.9322] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.2483 1 Nd Nd1 2 0.3333 0.6667 0.4173 1 Nd Nd2 2 0.3333 0.6667 0.9190 1 Al Al3 2 0.3333 0.6667 0.6681 1 Zn Zn4 2 0.3333 0.6667 0.1689 1 Zn Zn5 1 0.0000 0.0000 0.0000 1 Zn Zn6 1 0.0000 0.0000 0.5000 1 ]
agm006110843
MoV6W5
data_[V12Mo2W10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3517] _cell_length_b [6.1710] _cell_length_c [13.0899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [V6MoW5] _chemical_formula_sum '[V12 Mo2 W10]' _cell_volume [351.5181] _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 [ V V0 8 0.0000 0.2494 0.1663 1 V V1 4 0.0000 0.2511 0.5000 1 Mo Mo2 2 0.0000 0.0000 0.0000 1 W W3 4 0.0000 0.0000 0.3337 1 W W4 4 0.0000 0.5000 0.3325 1 W W5 2 0.0000 0.5000 0.0000 1 ]
agm004561465
Nd2PrSm2Tb4
data_[Tb8Pr2Nd4Sm4] 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 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9538] _cell_length_b [3.6518] _cell_length_c [9.7021] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7243] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4Pr(NdSm)2] _chemical_formula_sum '[Tb8 Pr2 Nd4 Sm4]' _cell_volume [604.9860] _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 0.0193 0.5000 0.3351 1 Tb Tb1 4 0.1855 0.0000 0.3362 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Nd Nd3 4 0.1668 0.5000 0.0015 1 Sm Sm4 4 0.1475 0.0000 0.6641 1 ]
agm004874610
CsO8PbTe2
data_[Cs2Te4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7578] _cell_length_b [6.1305] _cell_length_c [7.9332] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0408] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsTe2PbO8] _chemical_formula_sum '[Cs2 Te4 Pb2 O16]' _cell_volume [481.4677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.5000 1 Te Te1 4 0.2131 0.5000 0.1408 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 O O3 8 0.1412 0.2598 0.2172 1 O O4 4 0.0984 0.0000 0.7626 1 O O5 4 0.1585 0.5000 0.8936 1 ]
agm003317208
Ga2Rh5Th2
data_[Th4Ga4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9872] _cell_length_b [4.5530] _cell_length_c [7.6505] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th2Ga2Rh5] _chemical_formula_sum '[Th4 Ga4 Rh10]' _cell_volume [371.8037] _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 [ Th Th0 4 0.1106 0.5000 0.9026 1 Ga Ga1 4 0.1143 0.0000 0.3944 1 Rh Rh2 4 0.1196 0.0000 0.7267 1 Rh Rh3 4 0.1623 0.5000 0.3087 1 Rh Rh4 2 0.0000 0.0000 0.0000 1 ]
oqmd-9929948
CeFe4Ga2La2
data_[La4Ce2Ga4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5163] _cell_length_b [4.2311] _cell_length_c [8.2936] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4263] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Ce(GaFe2)2] _chemical_formula_sum '[La4 Ce2 Ga4 Fe8]' _cell_volume [362.9366] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1250 0.5000 0.3779 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1749 0.5000 0.7791 1 Fe Fe3 4 0.0840 0.0000 0.6344 1 Fe Fe4 4 0.2473 0.0000 0.9204 1 ]
agm003710203
AcScTe3
data_[Ac4Sc4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2395] _cell_length_b [4.4603] _cell_length_c [15.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AcScTe3] _chemical_formula_sum '[Ac4 Sc4 Te12]' _cell_volume [639.7067] _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 0.0900 0.7500 0.3284 1 Sc Sc1 4 0.1546 0.2500 0.0508 1 Te Te2 4 0.0248 0.2500 0.8837 1 Te Te3 4 0.1572 0.2500 0.4917 1 Te Te4 4 0.1922 0.7500 0.7131 1 ]
oqmd-7970696
H2W
data_[H4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [3.8825] _cell_length_b [3.8825] _cell_length_c [3.1071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [H2W] _chemical_formula_sum '[H4 W2]' _cell_volume [46.8369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.1720 0.8280 0.5000 1 W W1 2 0.0000 0.0000 0.0000 1 ]
agm003473646
H5Li2Pd
data_[Li8H20Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7184] _cell_length_b [9.0646] _cell_length_c [8.5248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li2H5Pd] _chemical_formula_sum '[Li8 H20 Pd4]' _cell_volume [287.3318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.1539 0.5822 1 H H1 8 0.0000 0.0510 0.1157 1 H H2 8 0.0000 0.3068 0.1104 1 Pd Pd3 4 0.0000 0.1801 0.2500 1 H H4 4 0.0000 0.3212 0.7500 1 ]
oqmd-8097192
AsBaP
data_[Ba4As4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.0203] _cell_length_b [7.0203] _cell_length_c [7.0203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [BaAsP] _chemical_formula_sum '[Ba4 As4 P4]' _cell_volume [345.9929] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1560 0.1560 0.1560 1 As As1 4 0.1579 0.3421 0.6579 1 P P2 4 0.0678 0.5678 0.9322 1 ]
mp-978533
Hg3Si
data_[Si2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2698] _cell_length_b [4.2698] _cell_length_c [10.1975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SiHg3] _chemical_formula_sum '[Si2 Hg6]' _cell_volume [185.9140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 ]
agm005593848
BrNp2O6
data_[Np2Br1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.6304] _cell_length_b [6.5508] _cell_length_c [7.2890] _cell_angle_alpha [84.4725] _cell_angle_beta [82.4273] _cell_angle_gamma [81.8941] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Np2BrO6] _chemical_formula_sum '[Np2 Br1 O6]' _cell_volume [169.5850] _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 2 0.0176 0.6748 0.3049 1 Br Br1 1 0.0000 0.0000 0.0000 1 O O2 2 0.1847 0.3797 0.4059 1 O O3 2 0.3039 0.4342 0.8250 1 O O4 2 0.3310 0.8351 0.3866 1 ]
agm004118093
BeRhRu2
data_[Be2Ru4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7725] _cell_length_b [4.5611] _cell_length_c [8.2751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [BeRu2Rh] _chemical_formula_sum '[Be2 Ru4 Rh2]' _cell_volume [104.6426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.4973 1 Ru Ru1 2 0.0000 0.0000 0.9962 1 Ru Ru2 2 0.0000 0.5000 0.7258 1 Rh Rh3 2 0.0000 0.5000 0.2806 1 ]
agm001055560
IPrSb
data_[Pr2Sb2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9752] _cell_length_b [3.9752] _cell_length_c [12.8036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrSbI] _chemical_formula_sum '[Pr2 Sb2 I2]' _cell_volume [202.3282] _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 2 0.0000 0.5000 0.7958 1 Sb Sb1 2 0.0000 0.5000 0.0628 1 I I2 2 0.0000 0.5000 0.3547 1 ]
agm004894670
H8Rh2TbZn
data_[Tb3Zn3H24Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.6618] _cell_length_b [4.6618] _cell_length_c [16.4291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [TbZn(H4Rh)2] _chemical_formula_sum '[Tb3 Zn3 H24 Rh6]' _cell_volume [309.2151] _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 Zn Zn1 3 0.0000 0.0000 0.0000 1 H H2 18 0.0142 0.3622 0.2710 1 H H3 6 0.0000 0.0000 0.1845 1 Rh Rh4 6 0.0000 0.0000 0.2839 1 ]
agm003876369
ClRh2Sc
data_[Sc2Rh4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.3655] _cell_length_b [3.3581] _cell_length_c [13.7013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ScRh2Cl] _chemical_formula_sum '[Sc2 Rh4 Cl2]' _cell_volume [154.8479] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0514 1 Rh Rh1 2 0.0000 0.0000 0.8674 1 Rh Rh2 2 0.5000 0.0000 0.4342 1 Cl Cl3 2 0.5000 0.0000 0.6632 1 ]
agm004359482
Ag2RhTc
data_[Tc2Ag4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8274] _cell_length_b [4.8466] _cell_length_c [9.5428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TcAg2Rh] _chemical_formula_sum '[Tc2 Ag4 Rh2]' _cell_volume [130.7677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.5000 0.2319 1 Ag Ag1 2 0.0000 0.0000 0.9949 1 Ag Ag2 2 0.0000 0.5000 0.7583 1 Rh Rh3 2 0.0000 0.0000 0.5150 1 ]
agm003657802
Bi5Ce4I
data_[Ce8Bi10I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5059] _cell_length_b [5.8030] _cell_length_c [7.1178] _cell_angle_alpha [90.0000] _cell_angle_beta [111.4922] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce4Bi5I] _chemical_formula_sum '[Ce8 Bi10 I2]' _cell_volume [711.2263] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0147 0.0000 0.7564 1 Ce Ce1 4 0.1649 0.5000 0.4310 1 Bi Bi2 4 0.1641 0.0000 0.1918 1 Bi Bi3 4 0.1717 0.0000 0.6647 1 Bi Bi4 2 0.0000 0.5000 0.5000 1 I I5 2 0.0000 0.5000 0.0000 1 ]
agm004977690
ErLa6SmY2
data_[La12Sm2Y4Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4713] _cell_length_b [7.0906] _cell_length_c [9.0834] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6SmY2Er] _chemical_formula_sum '[La12 Sm2 Y4 Er2]' _cell_volume [714.8608] _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 0.1849 0.2213 0.8061 1 La La1 4 0.1345 0.5000 0.4293 1 Sm Sm2 2 0.0000 0.0000 0.5000 1 Y Y3 4 0.0849 0.0000 0.1666 1 Er Er4 2 0.0000 0.5000 0.0000 1 ]
agm004633217
Dy3Sm6Th2Y
data_[Sm12Dy6Y2Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2268] _cell_length_b [10.7705] _cell_length_c [11.9454] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0086] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6Dy3YTh2] _chemical_formula_sum '[Sm12 Dy6 Y2 Th4]' _cell_volume [788.9296] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.2484 0.3315 0.7515 1 Sm Sm1 4 0.2459 0.5000 0.2490 1 Dy Dy2 4 0.0000 0.1667 0.5000 1 Y Y3 2 0.0000 0.0000 0.0000 1 Dy Dy4 2 0.0000 0.5000 0.5000 1 Th Th5 4 0.0000 0.3336 0.0000 1 ]
agm001096921
HgRhTm2
data_[Tm8Hg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0470] _cell_length_b [7.0470] _cell_length_c [7.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tm2HgRh] _chemical_formula_sum '[Tm8 Hg4 Rh4]' _cell_volume [349.9536] _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 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
agm001118527
HoPtY2
data_[Y2Ho1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5765] _cell_length_b [3.5765] _cell_length_c [8.4109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2HoPt] _chemical_formula_sum '[Y2 Ho1 Pt1]' _cell_volume [107.5896] _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 0.0000 0.1969 1 Ho Ho1 1 0.5000 0.5000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.0000 1 ]
agm002858403
As2FeN
data_[Fe4As8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1364] _cell_length_b [5.1364] _cell_length_c [9.2699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [FeAs2N] _chemical_formula_sum '[Fe4 As8 N4]' _cell_volume [244.5642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 As As1 8 0.2224 0.2500 0.6250 1 N N2 4 0.0000 0.0000 0.5000 1 ]
agm004063826
AsPtZr
data_[Zr1As1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0557] _cell_length_b [3.0557] _cell_length_c [6.8905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ZrAsPt] _chemical_formula_sum '[Zr1 As1 Pt1]' _cell_volume [55.7198] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.3333 0.6667 0.6615 1 As As1 1 0.0000 0.0000 0.9971 1 Pt Pt2 1 0.6667 0.3333 0.3414 1 ]
agm003495591
Dy2InPr6
data_[Pr12Dy4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [10.9440] _cell_length_b [10.9440] _cell_length_c [5.0356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Pr6Dy2In] _chemical_formula_sum '[Pr12 Dy4 In2]' _cell_volume [603.1228] _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 0.0045 0.6683 0.5000 1 Pr Pr1 4 0.1574 0.8426 0.0000 1 Dy Dy2 4 0.1623 0.1623 0.0000 1 In In3 2 0.0000 0.0000 0.5000 1 ]
oqmd-6936077
NbRbU
data_[Rb4U4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0739] _cell_length_b [7.0739] _cell_length_c [7.0739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbUNb] _chemical_formula_sum '[Rb4 U4 Nb4]' _cell_volume [353.9795] _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 0.7500 1 U U1 4 0.2500 0.2500 0.2500 1 Nb Nb2 4 0.0000 0.0000 0.0000 1 ]
agm004958631
Er2LiPaSe6
data_[Li1Er2Pa1Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [6.7096] _cell_length_b [6.7096] _cell_length_c [6.6576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiEr2PaSe6] _chemical_formula_sum '[Li1 Er2 Pa1 Se6]' _cell_volume [299.7120] _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 0.0000 0.0000 0.5393 1 Er Er1 2 0.0000 0.5000 0.9823 1 Pa Pa2 1 0.5000 0.5000 0.5938 1 Se Se3 4 0.2389 0.2389 0.7497 1 Se Se4 1 0.0000 0.0000 0.1719 1 Se Se5 1 0.5000 0.5000 0.1783 1 ]
agm001068399
AlHoNp
data_[Ho2Np2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.0794] _cell_length_b [3.5504] _cell_length_c [7.7577] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7132] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HoNpAl] _chemical_formula_sum '[Ho2 Np2 Al2]' _cell_volume [138.2881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.4616 0.7500 0.8175 1 Np Np1 2 0.1582 0.2500 0.4862 1 Al Al2 2 0.0244 0.7500 0.1414 1 ]
agm002847237
LiPd2Sr
data_[Sr4Li4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.9421] _cell_length_b [4.9421] _cell_length_c [16.4123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrLiPd2] _chemical_formula_sum '[Sr4 Li4 Pd8]' _cell_volume [400.8520] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.0713 0.7500 0.6250 1 ]
agm2000034973
OPd
data_[Pd12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [6.0785] _cell_length_b [19.0952] _cell_length_c [7.6603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [54] _chemical_formula_structural [PdO] _chemical_formula_sum '[Pd12 O12]' _cell_volume [889.1259] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pd Pd0 8 0.2277 0.1072 0.8563 1 Pd Pd1 4 0.2500 0.0000 0.1070 1 O O2 8 0.1196 0.1003 0.5981 1 O O3 4 0.0000 0.0682 0.2500 1 ]
agm003480028
Hg5La2Pr
data_[La4Pr2Hg10] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.3737] _cell_length_b [5.3737] _cell_length_c [15.3749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2PrHg5] _chemical_formula_sum '[La4 Pr2 Hg10]' _cell_volume [443.9700] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.2691 1 Pr Pr1 2 0.0000 0.0000 0.0000 1 Hg Hg2 8 0.0000 0.5000 0.1192 1 Hg Hg3 2 0.0000 0.0000 0.5000 1 ]
mp-1183338
BaNa2Sn
data_[Ba4Na8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9860] _cell_length_b [7.9860] _cell_length_c [7.9860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaNa2Sn] _chemical_formula_sum '[Ba4 Na8 Sn4]' _cell_volume [509.3119] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Na Na1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
agm002644221
BeGaSe2
data_[Be4Ga4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5944] _cell_length_b [6.5944] _cell_length_c [6.5944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeGaSe2] _chemical_formula_sum '[Be4 Ga4 Se8]' _cell_volume [286.7663] _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 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
agm004114561
AuCd2Rh
data_[Cd2Rh1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0448] _cell_length_b [4.0752] _cell_length_c [5.8621] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Cd2RhAu] _chemical_formula_sum '[Cd2 Rh1 Au1]' _cell_volume [72.7380] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.9863 1 Cd Cd1 1 0.5000 0.5000 0.2752 1 Rh Rh2 1 0.0000 0.0000 0.4886 1 Au Au3 1 0.5000 0.5000 0.7499 1 ]
agm005277138
Ga3Mg2MoS8
data_[Mg6Ga9Mo3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.3298] _cell_length_b [7.3298] _cell_length_c [18.2618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mg2Ga3MoS8] _chemical_formula_sum '[Mg6 Ga9 Mo3 S24]' _cell_volume [849.6890] _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 [ Mg Mg0 6 0.0000 0.0000 0.1266 1 Ga Ga1 9 0.0000 0.5000 0.0000 1 Mo Mo2 3 -0.0000 -0.0000 0.5000 1 S S3 18 0.0304 0.5152 0.2535 1 S S4 6 0.0000 0.0000 0.2612 1 ]
oqmd-7229600
BaOs2Rh
data_[Ba4Os8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6741] _cell_length_b [6.6741] _cell_length_c [6.6741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaOs2Rh] _chemical_formula_sum '[Ba4 Os8 Rh4]' _cell_volume [297.2848] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Os Os1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
agm006026516
Ho6Nd8Tl
data_[Nd8Ho6Tl1] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.3842] _cell_length_b [9.3842] _cell_length_c [6.5435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Nd8Ho6Tl] _chemical_formula_sum '[Nd8 Ho6 Tl1]' _cell_volume [499.0429] _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 6 0.0426 0.2736 0.8203 1 Nd Nd1 2 0.3333 0.6667 0.8522 1 Ho Ho2 6 0.0987 0.4498 0.3340 1 Tl Tl3 1 0.0000 0.0000 0.5000 1 ]
agm004767543
K2Se4TiTl
data_[K16Ti8Tl8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.8299] _cell_length_b [13.8796] _cell_length_c [23.7968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K2TiTlSe4] _chemical_formula_sum '[K16 Ti8 Tl8 Se32]' _cell_volume [2255.8379] _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 [ K K0 16 0.0000 0.0000 0.1859 1 Ti Ti1 8 0.0000 0.0000 0.5000 1 Tl Tl2 8 0.0000 0.0000 0.0000 1 Se Se3 32 0.0417 0.1486 0.6919 1 ]
agm005520497
Cd3Os
data_[Cd12Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.6994] _cell_length_b [8.0581] _cell_length_c [8.3237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cd3Os] _chemical_formula_sum '[Cd12 Os4]' _cell_volume [315.2014] _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 8 0.1485 0.5613 0.3566 1 Cd Cd1 4 0.1355 0.7500 0.0253 1 Os Os2 4 0.1420 0.7500 0.6888 1 ]
agm002367889
Al3Mn2Sc3
data_[Sc6Mn4Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.5563] _cell_length_b [3.9969] _cell_length_c [4.6537] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc3Mn2Al3] _chemical_formula_sum '[Sc6 Mn4 Al6]' _cell_volume [286.9668] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1622 0.0000 0.5650 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.2226 0.0000 0.0667 1 Al Al3 4 0.1262 0.5000 0.0555 1 Al Al4 2 0.0000 0.5000 0.5000 1 ]
agm002164018
N3OsY
data_[Y2Os2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.6678] _cell_length_b [3.2072] _cell_length_c [6.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [YOsN3] _chemical_formula_sum '[Y2 Os2 N6]' _cell_volume [123.8796] _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 [ Y Y0 2 0.2500 0.0000 0.8065 1 Os Os1 2 0.2500 0.5000 0.2006 1 N N2 4 0.0032 0.5000 0.4070 1 N N3 2 0.0000 0.5000 0.0000 1 ]
mp-1177119
Fe3Li6O8
data_[Li12Fe6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9221] _cell_length_b [6.0057] _cell_length_c [10.4182] _cell_angle_alpha [75.0806] _cell_angle_beta [73.9908] _cell_angle_gamma [60.7477] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li6Fe3O8] _chemical_formula_sum '[Li12 Fe6 O16]' _cell_volume [307.4053] _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 0.0283 0.0405 0.8995 1 Li Li1 2 0.2301 0.2714 0.7530 1 Li Li2 2 0.2499 0.2443 0.2513 1 Li Li3 2 0.2530 0.7410 0.2501 1 Li Li4 2 0.2731 0.7532 0.7424 1 Li Li5 2 0.4713 0.4536 0.5988 1 Fe Fe6 1 0.0000 0.0000 0.5000 1 Fe Fe7 1 0.0000 0.5000 0.0000 1 Fe Fe8 1 0.0000 0.5000 0.5000 1 Fe Fe9 1 0.5000 0.0000 0.0000 1 Fe Fe10 1 0.5000 0.0000 0.5000 1 Fe Fe11 1 0.5000 0.5000 0.0000 1 O O12 2 0.1121 0.6380 0.6132 1 O O13 2 0.1279 0.1270 0.6231 1 O O14 2 0.1373 0.6084 0.1177 1 O O15 2 0.1525 0.1306 0.1081 1 O O16 2 0.3569 0.8956 0.3832 1 O O17 2 0.3641 0.3628 0.3873 1 O O18 2 0.3689 0.3845 0.8770 1 O O19 2 0.3886 0.8682 0.8900 1 ]
agm004056720
As2NiY
data_[Y2Ni2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9598] _cell_length_b [5.7871] _cell_length_c [6.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YNiAs2] _chemical_formula_sum '[Y2 Ni2 As4]' _cell_volume [155.2151] _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 [ Y Y0 2 0.0000 0.5000 0.0000 1 Ni Ni1 2 0.0000 0.5000 0.5000 1 As As2 4 0.0000 0.0000 0.1921 1 ]
agm003413783
Ac2AlHg3
data_[Ac16Al8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.1997] _cell_length_b [9.9257] _cell_length_c [17.1571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ac2AlHg3] _chemical_formula_sum '[Ac16 Al8 Hg24]' _cell_volume [1396.3734] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2349 0.0000 0.0000 1 Ac Ac1 8 0.2500 0.2500 0.2500 1 Al Al2 8 0.0000 0.0000 0.3353 1 Hg Hg3 16 0.0000 0.2380 0.4142 1 Hg Hg4 8 0.0000 0.0000 0.1731 1 ]
agm001612797
CsInIrZn2
data_[Cs1Zn2In1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0856] _cell_length_b [5.0856] _cell_length_c [5.2120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZn2InIr] _chemical_formula_sum '[Cs1 Zn2 In1 Ir1]' _cell_volume [134.8004] _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 [ Cs Cs0 1 0.5000 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
agm002016861
NbScTa
data_[Sc2Ta2Nb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8824] _cell_length_b [4.7936] _cell_length_c [8.4664] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5581] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ScTaNb] _chemical_formula_sum '[Sc2 Ta2 Nb2]' _cell_volume [116.7553] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.1233 0.5000 0.1008 1 Sc Sc1 1 0.9578 0.5000 0.7537 1 Ta Ta2 1 0.2913 0.0000 0.5841 1 Ta Ta3 1 0.5470 0.0000 0.9253 1 Nb Nb4 1 0.5633 0.5000 0.4270 1 Nb Nb5 1 0.8082 0.0000 0.2711 1 ]
agm003012956
AsRh2Sc2
data_[Sc4As2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.2250] _cell_length_b [7.2250] _cell_length_c [3.3526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2AsRh2] _chemical_formula_sum '[Sc4 As2 Rh4]' _cell_volume [175.0092] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1680 0.6680 0.5000 1 As As1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.1365 0.3635 0.0000 1 ]
agm004514329
CuLi2Pt3Si4
data_[Li2Cu1Si4Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.9537] _cell_length_b [3.9537] _cell_length_c [10.3564] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li2CuSi4Pt3] _chemical_formula_sum '[Li2 Cu1 Si4 Pt3]' _cell_volume [161.8921] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7297 1 Si Si1 2 0.0000 0.5000 0.3656 1 Si Si2 1 0.0000 0.0000 0.0000 1 Si Si3 1 0.5000 0.5000 0.0000 1 Cu Cu4 1 0.5000 0.5000 0.5000 1 Pt Pt5 2 0.0000 0.5000 0.1355 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
agm002948699
PdRu2Ti2
data_[Ti4Pd2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9870] _cell_length_b [3.9870] _cell_length_c [10.7420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti2PdRu2] _chemical_formula_sum '[Ti4 Pd2 Ru4]' _cell_volume [170.7555] _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 [ Ti Ti0 4 0.0000 0.5000 0.2500 1 Ru Ru1 4 0.0000 0.0000 0.3856 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
oqmd-9783973
DyErIr2
data_[Dy2Er2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.2479] _cell_length_b [5.5702] _cell_length_c [7.2158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [DyErIr2] _chemical_formula_sum '[Dy2 Er2 Ir4]' _cell_volume [170.7383] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.5000 0.3729 0.6765 1 Er Er1 2 0.0000 0.1276 0.3230 1 Ir Ir2 2 0.0000 0.3845 0.9613 1 Ir Ir3 2 0.5000 0.1112 0.0392 1 ]
agm004898380
Br8Ca2GeK
data_[K1Ca2Ge1Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6120] _cell_length_b [8.9650] _cell_length_c [6.9031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9442] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KCa2GeBr8] _chemical_formula_sum '[K1 Ca2 Ge1 Br8]' _cell_volume [409.1339] _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 0.5000 0.0000 1 Ca Ca1 2 0.5000 0.2469 0.5000 1 Ge Ge2 1 0.0000 0.0000 0.0000 1 Br Br3 4 0.2367 0.2100 0.1527 1 Br Br4 2 0.2459 0.0000 0.6706 1 Br Br5 2 0.2737 0.5000 0.6346 1 ]
agm004001039
ReSi3
data_[Re3Si9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9740] _cell_length_b [7.9740] _cell_length_c [3.1034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReSi3] _chemical_formula_sum '[Re3 Si9]' _cell_volume [170.8921] _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 [ Si Si0 9 0.0000 0.5000 0.0000 1 Re Re1 3 0.0000 0.0000 0.0000 1 ]
agm004042775
CuSb2Si
data_[Cu1Si1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0721] _cell_length_b [3.0721] _cell_length_c [8.9655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CuSiSb2] _chemical_formula_sum '[Cu1 Si1 Sb2]' _cell_volume [84.6132] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.5592 1 Cu Cu1 1 0.5000 0.5000 0.7081 1 Sb Sb2 1 0.0000 0.0000 0.9399 1 Sb Sb3 1 0.5000 0.5000 0.2928 1 ]
agm003095670
LiScZr
data_[Li2Zr2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0538] _cell_length_b [4.9989] _cell_length_c [8.5750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiZrSc] _chemical_formula_sum '[Li2 Zr2 Sc2]' _cell_volume [130.9033] _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 1 0.0000 0.0000 0.4562 1 Li Li1 1 0.5000 0.5000 0.9435 1 Zr Zr2 1 0.0000 0.0000 0.8161 1 Zr Zr3 1 0.5000 0.0000 0.1264 1 Sc Sc4 1 0.0000 0.5000 0.2511 1 Sc Sc5 1 0.5000 0.5000 0.6051 1 ]
agm001525084
CuLa2RhTl
data_[La2Tl1Cu1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9394] _cell_length_b [5.9394] _cell_length_c [4.6858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TlCuRh] _chemical_formula_sum '[La2 Tl1 Cu1 Rh1]' _cell_volume [165.2970] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
oqmd-9982864
GaNi2Si4Tm4
data_[Tm8Ga2Si8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8780] _cell_length_b [4.1359] _cell_length_c [6.7650] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2938] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm4Ga(Si2Ni)2] _chemical_formula_sum '[Tm8 Ga2 Si8 Ni4]' _cell_volume [395.2413] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0871 0.5000 0.3823 1 Tm Tm1 4 0.1529 0.5000 0.9402 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Si Si3 4 0.0637 0.0000 0.6599 1 Si Si4 4 0.2045 0.0000 0.2730 1 Ni Ni5 4 0.2166 0.0000 0.6404 1 ]
agm004040119
AuBa2Cd
data_[Ba2Cd1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9065] _cell_length_b [4.9065] _cell_length_c [6.9654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2CdAu] _chemical_formula_sum '[Ba2 Cd1 Au1]' _cell_volume [167.6823] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Ba Ba1 1 0.5000 0.5000 0.0000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Au Au3 1 0.5000 0.5000 0.5000 1 ]
agm001483866
CrGaNiZr2
data_[Zr2Cr1Ga1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7974] _cell_length_b [4.7974] _cell_length_c [4.4959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2CrGaNi] _chemical_formula_sum '[Zr2 Cr1 Ga1 Ni1]' _cell_volume [103.4729] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.5000 0.5000 0.5000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
agm003576367
Ga3PmTm6
data_[Pm4Tm24Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.5060] _cell_length_b [12.6379] _cell_length_c [8.2036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm(Tm2Ga)3] _chemical_formula_sum '[Pm4 Tm24 Ga12]' _cell_volume [1089.2208] _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 0.0000 0.3286 0.9686 1 Tm Tm1 8 0.1653 0.4319 0.3321 1 Tm Tm2 8 0.2309 0.1751 0.1918 1 Tm Tm3 4 0.0000 0.0342 0.8133 1 Tm Tm4 4 0.0000 0.2228 0.4888 1 Ga Ga5 8 0.2007 0.0785 0.5311 1 Ga Ga6 4 0.0000 0.4286 0.6339 1 ]
agm003618708
N2SrTc
data_[Sr4Tc4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6567] _cell_length_b [3.6126] _cell_length_c [10.8163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrTcN2] _chemical_formula_sum '[Sr4 Tc4 N8]' _cell_volume [221.0321] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1023 0.7500 0.8669 1 Tc Tc1 4 0.0930 0.2500 0.6236 1 N N2 4 0.1477 0.7500 0.2517 1 N N3 4 0.1608 0.7500 0.5379 1 ]
agm004459056
PTe
data_[Te6P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6623] _cell_length_b [14.1757] _cell_length_c [8.6808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TeP] _chemical_formula_sum '[Te6 P6]' _cell_volume [450.6625] _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 [ Te Te0 4 0.0000 0.2387 0.7128 1 Te Te1 2 0.5000 0.0000 0.3101 1 P P2 4 0.5000 0.1913 0.3767 1 P P3 2 0.0000 0.0000 0.5089 1 ]
oqmd-2462185
BeZr3
data_[Zr12Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.2022] _cell_length_b [9.5088] _cell_length_c [4.0449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Zr3Be] _chemical_formula_sum '[Zr12 Be4]' _cell_volume [315.4774] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.1977 0.3778 0.7500 1 Zr Zr1 4 0.0000 0.1171 0.7500 1 Be Be2 4 0.0000 0.3052 0.2500 1 ]
agm2000090459
Cl3MnNa
data_[Na2Mn2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.0367] _cell_length_b [14.3884] _cell_length_c [18.7676] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [NaMnCl3] _chemical_formula_sum '[Na2 Mn2 Cl6]' _cell_volume [1090.0680] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.5845 1 Mn Mn1 2 0.0000 0.0000 0.4521 1 Cl Cl2 4 0.0000 0.1183 0.5400 1 Cl Cl3 2 0.0000 0.5000 0.3838 1 ]
agm004458248
RbSr
data_[Rb8Sr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [9.0122] _cell_length_b [9.0122] _cell_length_c [13.1867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbSr] _chemical_formula_sum '[Rb8 Sr8]' _cell_volume [1071.0197] _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 [ Rb Rb0 8 0.0000 0.2500 0.6250 1 Sr Sr1 8 0.0000 0.2500 0.1250 1 ]
agm002415713
BeCrI3
data_[Be1Cr1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5350] _cell_length_b [5.5350] _cell_length_c [5.5350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeCrI3] _chemical_formula_sum '[Be1 Cr1 I3]' _cell_volume [169.5736] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.0000 0.0000 0.0000 1 I I2 3 0.0000 0.0000 0.5000 1 ]
agm003045935
BeOPt
data_[Be4Pt4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4472] _cell_length_b [2.7570] _cell_length_c [8.0480] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BePtO] _chemical_formula_sum '[Be4 Pt4 O4]' _cell_volume [143.0518] _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 4 0.1410 0.7500 0.0177 1 Pt Pt1 4 0.0479 0.2500 0.3728 1 O O2 4 0.0760 0.2500 0.1102 1 ]
agm005065956
AsNpO5Pb
data_[Np4As4Pb4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.0188] _cell_length_b [9.5067] _cell_length_c [8.1689] _cell_angle_alpha [90.0000] _cell_angle_beta [115.0151] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NpAsPbO5] _chemical_formula_sum '[Np4 As4 Pb4 O20]' _cell_volume [564.3188] _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 [ Np Np0 4 0.2500 0.2500 0.5000 1 As As1 4 0.0000 0.0541 0.7500 1 Pb Pb2 4 0.0000 0.4495 0.7500 1 O O3 8 0.0682 0.1786 0.6293 1 O O4 8 0.2097 0.4525 0.5619 1 O O5 4 0.0000 0.2852 0.2500 1 ]
agm004838985
As4HoTbZr2
data_[Tb1Ho1Zr2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8754] _cell_length_b [3.9645] _cell_length_c [6.9569] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TbHo(ZrAs2)2] _chemical_formula_sum '[Tb1 Ho1 Zr2 As4]' _cell_volume [178.9828] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Zr Zr2 1 0.0000 0.5000 0.5000 1 Zr Zr3 1 0.5000 0.0000 0.5000 1 As As4 2 0.2443 0.0000 0.7367 1 As As5 2 0.2530 0.5000 0.2624 1 ]
agm001290753
BePtRuTi
data_[Ti4Be4Ru4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9713] _cell_length_b [5.9713] _cell_length_c [5.9713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiBeRuPt] _chemical_formula_sum '[Ti4 Be4 Ru4 Pt4]' _cell_volume [212.9129] _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 0.5000 1 Be Be1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
agm003410201
Ge3LiRh2
data_[Li2Ge6Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9550] _cell_length_b [5.9550] _cell_length_c [6.0645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiGe3Rh2] _chemical_formula_sum '[Li2 Ge6 Rh4]' _cell_volume [186.2485] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.6765 1 Ge Ge1 6 0.1709 0.3417 0.3095 1 Rh Rh2 3 0.0000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
agm002418953
BeRuSr3
data_[Sr3Be1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Be 1.5700 1.0500 0.5900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6595] _cell_length_b [5.6595] _cell_length_c [5.6595] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sr3BeRu] _chemical_formula_sum '[Sr3 Be1 Ru1]' _cell_volume [181.2757] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
agm005999641
BaCd3Mg6
data_[Ba2Mg12Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.7310] _cell_length_b [4.7710] _cell_length_c [11.0355] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7761] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba(Mg2Cd)3] _chemical_formula_sum '[Ba2 Mg12 Cd6]' _cell_volume [555.0282] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0203 0.7500 0.2019 1 Mg Mg1 2 0.1056 0.2500 0.4779 1 Mg Mg2 2 0.2074 0.7500 0.6637 1 Mg Mg3 2 0.2203 0.7500 0.9433 1 Mg Mg4 2 0.3834 0.7500 0.1998 1 Mg Mg5 2 0.4145 0.2500 0.5612 1 Mg Mg6 2 0.4980 0.7500 0.9127 1 Cd Cd7 2 0.2240 0.2500 0.0972 1 Cd Cd8 2 0.2968 0.7500 0.4304 1 Cd Cd9 2 0.3300 0.2500 0.8130 1 ]
oqmd-9917320
Au3ErTm2Zn3
data_[Er2Tm4Zn6Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8226] _cell_length_b [12.8796] _cell_length_c [7.4191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ErTm2(ZnAu)3] _chemical_formula_sum '[Er2 Tm4 Zn6 Au6]' _cell_volume [365.2681] _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 0.4025 1 Tm Tm1 4 0.0000 0.2011 0.7989 1 Zn Zn2 4 0.5000 0.1297 0.1297 1 Zn Zn3 2 0.5000 0.0000 0.7404 1 Au Au4 4 0.5000 0.1673 0.5003 1 Au Au5 2 0.0000 0.0000 0.9993 1 ]
agm005257893
CH4InO7Se
data_[In2H8C2Se2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3813] _cell_length_b [7.1596] _cell_length_c [9.5783] _cell_angle_alpha [99.9857] _cell_angle_beta [103.6192] _cell_angle_gamma [108.2378] _symmetry_Int_Tables_number [2] _chemical_formula_structural [InH4CSeO7] _chemical_formula_sum '[In2 H8 C2 Se2 O14]' _cell_volume [328.2069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.1076 0.0396 0.3273 1 H H1 2 0.1191 0.4837 0.9012 1 H H2 2 0.1272 0.6922 0.7701 1 H H3 2 0.2032 0.7232 0.6185 1 H H4 2 0.3865 0.6864 0.9813 1 C C5 2 0.1437 0.0838 0.0186 1 Se Se6 2 0.4469 0.6821 0.3650 1 O O7 2 0.0571 0.7161 0.6689 1 O O8 2 0.1891 0.6330 0.9252 1 O O9 2 0.2075 0.7725 0.2802 1 O O10 2 0.2217 0.1353 0.9107 1 O O11 2 0.2303 0.1211 0.5889 1 O O12 2 0.2851 0.1595 0.1543 1 O O13 2 0.4590 0.7263 0.5502 1 ]
agm004425802
BrCd2Os
data_[Cd2Os1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.6914] _cell_length_b [4.8842] _cell_length_c [8.3252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Cd2OsBr] _chemical_formula_sum '[Cd2 Os1 Br1]' _cell_volume [109.4361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0136 1 Cd Cd1 1 0.5000 0.5000 0.3724 1 Os Os2 1 0.0000 0.0000 0.3324 1 Br Br3 1 0.5000 0.5000 0.7817 1 ]
agm003507480
O7SrV2
data_[Sr2V4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0404] _cell_length_b [10.0974] _cell_length_c [3.7313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrV2O7] _chemical_formula_sum '[Sr2 V4 O14]' _cell_volume [227.5853] _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 V V1 4 0.0000 0.3007 0.5000 1 O O2 8 0.1970 0.1397 0.5000 1 O O3 4 0.0000 0.2923 0.0000 1 O O4 2 0.0000 0.5000 0.5000 1 ]