# generated using pymatgen data_Th4BeNiB20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17320873 _cell_length_b 5.62290869 _cell_length_c 11.14691881 _cell_angle_alpha 89.82250292 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th4BeNiB20 _chemical_formula_sum 'Th4 Be1 Ni1 B20' _cell_volume 261.56756689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.50000000 0.30453479 0.86390471 1.0 Th Th1 1 0.50000000 0.69546521 0.13609529 1.0 Th Th2 1 0.50000000 0.80059217 0.63416309 1.0 Th Th3 1 0.50000000 0.19940783 0.36583691 1.0 Be Be4 1 0.00000000 0.50000000 0.50000000 1.0 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0 B B6 1 0.00000000 0.12821255 0.53887523 1.0 B B7 1 0.00000000 0.87178745 0.46112477 1.0 B B8 1 0.00000000 0.62575426 0.95940754 1.0 B B9 1 0.00000000 0.37424574 0.04059246 1.0 B B10 1 0.00000000 0.15663796 0.69536181 1.0 B B11 1 0.00000000 0.84336204 0.30463819 1.0 B B12 1 0.30035723 0.20153271 0.11488222 1.0 B B13 1 0.30035723 0.79846729 0.88511778 1.0 B B14 1 0.69988663 0.69923860 0.38929653 1.0 B B15 1 0.69988663 0.30076140 0.61070347 1.0 B B16 1 0.69964277 0.79846729 0.88511778 1.0 B B17 1 0.69964277 0.20153271 0.11488222 1.0 B B18 1 0.30011337 0.30076140 0.61070347 1.0 B B19 1 0.30011337 0.69923860 0.38929653 1.0 B B20 1 0.00000000 0.03364020 0.18943443 1.0 B B21 1 0.00000000 0.96635980 0.81056557 1.0 B B22 1 0.00000000 0.53285288 0.31496999 1.0 B B23 1 0.00000000 0.46714712 0.68503001 1.0 B B24 1 0.00000000 0.34583194 0.19850654 1.0 B B25 1 0.00000000 0.65416806 0.80149346 1.0