# generated using pymatgen data_Ba3SmB24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23002717 _cell_length_b 4.23002717 _cell_length_c 16.94549695 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3SmB24 _chemical_formula_sum 'Ba3 Sm1 B24' _cell_volume 303.20797745 _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 -0.00000000 -0.00000000 0.24880936 1.0 Ba Ba1 1 -0.00000000 -0.00000000 0.50000000 1.0 Ba Ba2 1 -0.00000000 -0.00000000 0.75119064 1.0 Sm Sm3 1 -0.00000000 -0.00000000 -0.00000000 1.0 B B4 1 0.20268642 0.50000000 0.12095095 1.0 B B5 1 0.20465529 0.50000000 0.37386982 1.0 B B6 1 0.20465529 0.50000000 0.62613018 1.0 B B7 1 0.20268642 0.50000000 0.87904905 1.0 B B8 1 0.50000000 0.50000000 0.19591991 1.0 B B9 1 0.50000000 0.50000000 0.44802950 1.0 B B10 1 0.50000000 0.50000000 0.70034415 1.0 B B11 1 0.50000000 0.50000000 0.95142913 1.0 B B12 1 0.50000000 0.20268642 0.12095095 1.0 B B13 1 0.50000000 0.20465529 0.37386982 1.0 B B14 1 0.50000000 0.20465529 0.62613018 1.0 B B15 1 0.50000000 0.20268642 0.87904905 1.0 B B16 1 0.50000000 0.50000000 0.04857087 1.0 B B17 1 0.50000000 0.50000000 0.29965585 1.0 B B18 1 0.50000000 0.50000000 0.55197050 1.0 B B19 1 0.50000000 0.50000000 0.80408009 1.0 B B20 1 0.50000000 0.79731358 0.12095095 1.0 B B21 1 0.50000000 0.79534471 0.37386982 1.0 B B22 1 0.50000000 0.79534471 0.62613018 1.0 B B23 1 0.50000000 0.79731358 0.87904905 1.0 B B24 1 0.79731358 0.50000000 0.12095095 1.0 B B25 1 0.79534471 0.50000000 0.37386982 1.0 B B26 1 0.79534471 0.50000000 0.62613018 1.0 B B27 1 0.79731358 0.50000000 0.87904905 1.0