# generated using pymatgen data_Nd3PBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24261932 _cell_length_b 10.24261942 _cell_length_c 10.24261954 _cell_angle_alpha 109.47122283 _cell_angle_beta 109.47122303 _cell_angle_gamma 109.47121526 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3PBr3 _chemical_formula_sum 'Nd12 P4 Br12' _cell_volume 827.20132767 _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 Nd Nd0 1 0.26359538 0.01359538 0.02718976 1.0 Nd Nd1 1 0.02718976 0.26359538 0.01359538 1.0 Nd Nd2 1 0.48640462 0.75000000 0.01359538 1.0 Nd Nd3 1 0.75000000 0.23640462 0.26359538 1.0 Nd Nd4 1 0.01359538 0.02718976 0.26359538 1.0 Nd Nd5 1 0.01359538 0.48640462 0.75000000 1.0 Nd Nd6 1 0.23640462 0.26359538 0.75000000 1.0 Nd Nd7 1 0.26359538 0.75000000 0.23640462 1.0 Nd Nd8 1 0.23640462 0.47281024 0.48640462 1.0 Nd Nd9 1 0.47281024 0.48640462 0.23640462 1.0 Nd Nd10 1 0.75000000 0.01359538 0.48640462 1.0 Nd Nd11 1 0.48640462 0.23640462 0.47281024 1.0 P P12 1 0.00000000 0.25000000 0.50000000 1.0 P P13 1 0.25000000 0.50000000 0.00000000 1.0 P P14 1 0.50000000 0.00000000 0.25000000 1.0 P P15 1 0.25000000 0.25000000 0.25000000 1.0 Br Br16 1 0.75687455 0.74312545 0.25000000 1.0 Br Br17 1 0.50687455 0.25000000 0.99312545 1.0 Br Br18 1 0.25000000 0.99312545 0.50687455 1.0 Br Br19 1 0.51374910 0.50687455 0.75687455 1.0 Br Br20 1 0.99312545 0.98625090 0.74312545 1.0 Br Br21 1 0.74312545 0.99312545 0.98625090 1.0 Br Br22 1 0.50687455 0.75687455 0.51374910 1.0 Br Br23 1 0.75687455 0.51374910 0.50687455 1.0 Br Br24 1 0.99312545 0.50687455 0.25000000 1.0 Br Br25 1 0.98625090 0.74312545 0.99312545 1.0 Br Br26 1 0.25000000 0.75687455 0.74312545 1.0 Br Br27 1 0.74312545 0.25000000 0.75687455 1.0