# generated using pymatgen data_Nd3RuBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.36237164 _cell_length_b 10.36237260 _cell_length_c 10.36237215 _cell_angle_alpha 109.47121785 _cell_angle_beta 109.47121971 _cell_angle_gamma 109.47121969 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3RuBr3 _chemical_formula_sum 'Nd12 Ru4 Br12' _cell_volume 856.55585443 _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 0.26555168 0.75000000 0.23444832 1.0 Nd Nd1 1 0.48444832 0.75000000 0.01555168 1.0 Nd Nd2 1 0.23444832 0.46889664 0.48444832 1.0 Nd Nd3 1 0.01555168 0.03110336 0.26555168 1.0 Nd Nd4 1 0.23444832 0.26555168 0.75000000 1.0 Nd Nd5 1 0.01555168 0.48444832 0.75000000 1.0 Nd Nd6 1 0.48444832 0.23444832 0.46889664 1.0 Nd Nd7 1 0.26555168 0.01555168 0.03110336 1.0 Nd Nd8 1 0.75000000 0.23444832 0.26555168 1.0 Nd Nd9 1 0.75000000 0.01555168 0.48444832 1.0 Nd Nd10 1 0.46889664 0.48444832 0.23444832 1.0 Nd Nd11 1 0.03110336 0.26555168 0.01555168 1.0 Ru Ru12 1 0.50000000 0.00000000 0.25000000 1.0 Ru Ru13 1 0.25000000 0.50000000 0.00000000 1.0 Ru Ru14 1 0.00000000 0.25000000 0.50000000 1.0 Ru Ru15 1 0.25000000 0.25000000 0.25000000 1.0 Br Br16 1 0.25000000 0.99327933 0.50672067 1.0 Br Br17 1 0.51344133 0.50672067 0.75672067 1.0 Br Br18 1 0.25000000 0.75672067 0.74327933 1.0 Br Br19 1 0.98655867 0.74327933 0.99327933 1.0 Br Br20 1 0.99327933 0.50672067 0.25000000 1.0 Br Br21 1 0.74327933 0.99327933 0.98655867 1.0 Br Br22 1 0.75672067 0.74327933 0.25000000 1.0 Br Br23 1 0.50672067 0.75672067 0.51344133 1.0 Br Br24 1 0.50672067 0.25000000 0.99327933 1.0 Br Br25 1 0.75672067 0.51344133 0.50672067 1.0 Br Br26 1 0.74327933 0.25000000 0.75672067 1.0 Br Br27 1 0.99327933 0.98655867 0.74327933 1.0