# generated using pymatgen data_Ba5As3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.54814115 _cell_length_b 9.54818993 _cell_length_c 7.75271094 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00042248 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5As3 _chemical_formula_sum 'Ba10 As6' _cell_volume 612.09982368 _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 1 0.00000100 0.25739591 0.75000000 1.0 Ba Ba1 1 0.99999900 0.74260409 0.25000000 1.0 Ba Ba2 1 0.25739691 0.25739691 0.25000000 1.0 Ba Ba3 1 0.25739691 0.00000100 0.75000000 1.0 Ba Ba4 1 0.74260309 0.74260309 0.75000000 1.0 Ba Ba5 1 0.74260409 0.99999900 0.25000000 1.0 Ba Ba6 1 0.33333300 0.66666700 0.50000000 1.0 Ba Ba7 1 0.66666700 0.33333300 0.00000000 1.0 Ba Ba8 1 0.66666700 0.33333300 0.50000000 1.0 Ba Ba9 1 0.33333300 0.66666700 -0.00000000 1.0 As As10 1 0.60765956 0.00000100 0.75000000 1.0 As As11 1 0.60765856 0.60765856 0.25000000 1.0 As As12 1 0.99999900 0.39234044 0.25000000 1.0 As As13 1 0.00000100 0.60765956 0.75000000 1.0 As As14 1 0.39234144 0.39234144 0.75000000 1.0 As As15 1 0.39234044 0.99999900 0.25000000 1.0