# generated using pymatgen data_Nd3IrBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.41166830 _cell_length_b 10.41166876 _cell_length_c 10.41166820 _cell_angle_alpha 109.47122144 _cell_angle_beta 109.47122236 _cell_angle_gamma 109.47121530 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3IrBr3 _chemical_formula_sum 'Nd12 Ir4 Br12' _cell_volume 868.83860644 _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 0.26535723 0.75000000 0.23464277 1.0 Nd Nd1 1 0.48464277 0.75000000 0.01535723 1.0 Nd Nd2 1 0.23464277 0.46928455 0.48464277 1.0 Nd Nd3 1 0.01535723 0.03071545 0.26535723 1.0 Nd Nd4 1 0.23464277 0.26535723 0.75000000 1.0 Nd Nd5 1 0.01535723 0.48464277 0.75000000 1.0 Nd Nd6 1 0.48464277 0.23464277 0.46928455 1.0 Nd Nd7 1 0.26535723 0.01535723 0.03071545 1.0 Nd Nd8 1 0.75000000 0.23464277 0.26535723 1.0 Nd Nd9 1 0.75000000 0.01535723 0.48464277 1.0 Nd Nd10 1 0.46928455 0.48464277 0.23464277 1.0 Nd Nd11 1 0.03071545 0.26535723 0.01535723 1.0 Ir Ir12 1 0.50000000 0.00000000 0.25000000 1.0 Ir Ir13 1 0.25000000 0.50000000 0.00000000 1.0 Ir Ir14 1 0.00000000 0.25000000 0.50000000 1.0 Ir Ir15 1 0.25000000 0.25000000 0.25000000 1.0 Br Br16 1 0.25000000 0.99397206 0.50602794 1.0 Br Br17 1 0.51205489 0.50602794 0.75602794 1.0 Br Br18 1 0.25000000 0.75602794 0.74397206 1.0 Br Br19 1 0.98794511 0.74397206 0.99397206 1.0 Br Br20 1 0.99397206 0.50602794 0.25000000 1.0 Br Br21 1 0.74397206 0.99397206 0.98794511 1.0 Br Br22 1 0.75602794 0.74397206 0.25000000 1.0 Br Br23 1 0.50602794 0.75602794 0.51205489 1.0 Br Br24 1 0.50602794 0.25000000 0.99397206 1.0 Br Br25 1 0.75602794 0.51205489 0.50602794 1.0 Br Br26 1 0.74397206 0.25000000 0.75602794 1.0 Br Br27 1 0.99397206 0.98794511 0.74397206 1.0