# generated using pymatgen data_Nd3BCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.82023147 _cell_length_b 9.82023051 _cell_length_c 9.82023199 _cell_angle_alpha 109.47122370 _cell_angle_beta 109.47122172 _cell_angle_gamma 109.47121863 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3BCl3 _chemical_formula_sum 'Nd12 B4 Cl12' _cell_volume 729.02639371 _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 0.47415489 0.48707695 0.23707695 1.0 Nd Nd1 1 0.75000000 0.23707695 0.26292305 1.0 Nd Nd2 1 0.75000000 0.01292305 0.48707695 1.0 Nd Nd3 1 0.23707695 0.47415489 0.48707695 1.0 Nd Nd4 1 0.26292305 0.75000000 0.23707695 1.0 Nd Nd5 1 0.02584511 0.26292305 0.01292305 1.0 Nd Nd6 1 0.01292305 0.02584511 0.26292305 1.0 Nd Nd7 1 0.48707695 0.75000000 0.01292305 1.0 Nd Nd8 1 0.48707695 0.23707695 0.47415489 1.0 Nd Nd9 1 0.01292305 0.48707695 0.75000000 1.0 Nd Nd10 1 0.26292305 0.01292305 0.02584511 1.0 Nd Nd11 1 0.23707695 0.26292305 0.75000000 1.0 B B12 1 0.25000000 0.25000000 0.25000000 1.0 B B13 1 0.50000000 0.00000000 0.25000000 1.0 B B14 1 0.00000000 0.25000000 0.50000000 1.0 B B15 1 0.25000000 0.50000000 0.00000000 1.0 Cl Cl16 1 0.25000000 0.75497545 0.74502455 1.0 Cl Cl17 1 0.50995090 0.50497545 0.75497545 1.0 Cl Cl18 1 0.99004910 0.74502455 0.99502455 1.0 Cl Cl19 1 0.74502455 0.25000000 0.75497545 1.0 Cl Cl20 1 0.99502455 0.99004910 0.74502455 1.0 Cl Cl21 1 0.25000000 0.99502455 0.50497545 1.0 Cl Cl22 1 0.75497545 0.50995090 0.50497545 1.0 Cl Cl23 1 0.50497545 0.25000000 0.99502455 1.0 Cl Cl24 1 0.75497545 0.74502455 0.25000000 1.0 Cl Cl25 1 0.74502455 0.99502455 0.99004910 1.0 Cl Cl26 1 0.99502455 0.50497545 0.25000000 1.0 Cl Cl27 1 0.50497545 0.75497545 0.50995090 1.0