# generated using pymatgen data_Th2Fe14B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76263100 _cell_length_b 8.76263100 _cell_length_c 12.06148900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2Fe14B _chemical_formula_sum 'Th8 Fe56 B4' _cell_volume 926.12577756 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.22864400 0.77135600 0.50000000 1.0 Th Th1 1 0.77135600 0.22864400 0.50000000 1.0 Th Th2 1 0.27135600 0.27135600 0.00000000 1.0 Th Th3 1 0.72864400 0.72864400 0.00000000 1.0 Th Th4 1 0.64636200 0.64636200 0.50000000 1.0 Th Th5 1 0.35363800 0.35363800 0.50000000 1.0 Th Th6 1 0.85363800 0.14636200 0.00000000 1.0 Th Th7 1 0.14636200 0.85363800 0.00000000 1.0 Fe Fe8 1 0.00000000 0.50000000 0.50000000 1.0 Fe Fe9 1 0.50000000 0.00000000 0.00000000 1.0 Fe Fe10 1 0.50000000 0.00000000 0.50000000 1.0 Fe Fe11 1 0.00000000 0.50000000 0.00000000 1.0 Fe Fe12 1 0.50000000 0.50000000 0.11577200 1.0 Fe Fe13 1 0.00000000 0.00000000 0.61577200 1.0 Fe Fe14 1 0.50000000 0.50000000 0.88422800 1.0 Fe Fe15 1 0.00000000 0.00000000 0.38422800 1.0 Fe Fe16 1 0.18196000 0.81804000 0.25366500 1.0 Fe Fe17 1 0.81804000 0.18196000 0.25366500 1.0 Fe Fe18 1 0.31804000 0.31804000 0.75366500 1.0 Fe Fe19 1 0.68196000 0.68196000 0.75366500 1.0 Fe Fe20 1 0.81804000 0.18196000 0.74633500 1.0 Fe Fe21 1 0.18196000 0.81804000 0.74633500 1.0 Fe Fe22 1 0.68196000 0.68196000 0.24633500 1.0 Fe Fe23 1 0.31804000 0.31804000 0.24633500 1.0 Fe Fe24 1 0.40259500 0.59740500 0.29811900 1.0 Fe Fe25 1 0.59740500 0.40259500 0.29811900 1.0 Fe Fe26 1 0.09740500 0.09740500 0.79811900 1.0 Fe Fe27 1 0.90259500 0.90259500 0.79811900 1.0 Fe Fe28 1 0.59740500 0.40259500 0.70188100 1.0 Fe Fe29 1 0.40259500 0.59740500 0.70188100 1.0 Fe Fe30 1 0.90259500 0.90259500 0.20188100 1.0 Fe Fe31 1 0.09740500 0.09740500 0.20188100 1.0 Fe Fe32 1 0.14025000 0.53752100 0.32478500 1.0 Fe Fe33 1 0.85975000 0.46247900 0.32478500 1.0 Fe Fe34 1 0.35975000 0.03752100 0.82478500 1.0 Fe Fe35 1 0.64025000 0.96247900 0.82478500 1.0 Fe Fe36 1 0.85975000 0.46247900 0.67521500 1.0 Fe Fe37 1 0.14025000 0.53752100 0.67521500 1.0 Fe Fe38 1 0.64025000 0.96247900 0.17521500 1.0 Fe Fe39 1 0.35975000 0.03752100 0.17521500 1.0 Fe Fe40 1 0.53752100 0.14025000 0.32478500 1.0 Fe Fe41 1 0.46247900 0.85975000 0.32478500 1.0 Fe Fe42 1 0.03752100 0.35975000 0.82478500 1.0 Fe Fe43 1 0.96247900 0.64025000 0.82478500 1.0 Fe Fe44 1 0.46247900 0.85975000 0.67521500 1.0 Fe Fe45 1 0.53752100 0.14025000 0.67521500 1.0 Fe Fe46 1 0.96247900 0.64025000 0.17521500 1.0 Fe Fe47 1 0.03752100 0.35975000 0.17521500 1.0 Fe Fe48 1 0.93353300 0.72406600 0.37239800 1.0 Fe Fe49 1 0.06646700 0.27593400 0.37239800 1.0 Fe Fe50 1 0.56646700 0.22406600 0.87239800 1.0 Fe Fe51 1 0.43353300 0.77593400 0.87239800 1.0 Fe Fe52 1 0.06646700 0.27593400 0.62760200 1.0 Fe Fe53 1 0.93353300 0.72406600 0.62760200 1.0 Fe Fe54 1 0.43353300 0.77593400 0.12760200 1.0 Fe Fe55 1 0.56646700 0.22406600 0.12760200 1.0 Fe Fe56 1 0.72406600 0.93353300 0.37239800 1.0 Fe Fe57 1 0.27593400 0.06646700 0.37239800 1.0 Fe Fe58 1 0.22406600 0.56646700 0.87239800 1.0 Fe Fe59 1 0.77593400 0.43353300 0.87239800 1.0 Fe Fe60 1 0.27593400 0.06646700 0.62760200 1.0 Fe Fe61 1 0.72406600 0.93353300 0.62760200 1.0 Fe Fe62 1 0.77593400 0.43353300 0.12760200 1.0 Fe Fe63 1 0.22406600 0.56646700 0.12760200 1.0 B B64 1 0.87730400 0.87730400 0.50000000 1.0 B B65 1 0.12269600 0.12269600 0.50000000 1.0 B B66 1 0.62269600 0.37730400 0.00000000 1.0 B B67 1 0.37730400 0.62269600 0.00000000 1.0