# generated using pymatgen data_Nd12Si3BBr12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.38995804 _cell_length_b 10.30010352 _cell_length_c 10.30010165 _cell_angle_alpha 109.29382594 _cell_angle_beta 109.64803172 _cell_angle_gamma 109.64803885 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd12Si3BBr12 _chemical_formula_sum 'Nd12 Si3 B1 Br12' _cell_volume 846.68657647 _cell_formula_units_Z 1 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 0.46910525 0.49365560 0.22801305 1.0 Nd Nd1 1 0.75000000 0.23997326 0.26002674 1.0 Nd Nd2 1 0.75000000 0.00919075 0.49080925 1.0 Nd Nd3 1 0.24080925 0.48161850 0.49080925 1.0 Nd Nd4 1 0.25890880 0.73435845 0.22801305 1.0 Nd Nd5 1 0.03089475 0.27198695 0.00634440 1.0 Nd Nd6 1 0.01002674 0.02005249 0.26002674 1.0 Nd Nd7 1 0.47544766 0.73435845 0.00634440 1.0 Nd Nd8 1 0.48997326 0.23997326 0.47994751 1.0 Nd Nd9 1 0.02455234 0.49365560 0.76564155 1.0 Nd Nd10 1 0.25919075 0.00919075 0.01838150 1.0 Nd Nd11 1 0.24109120 0.27198695 0.76564155 1.0 Si Si12 1 0.25000000 0.25035963 0.24964037 1.0 Si Si13 1 0.49964037 0.99928174 0.24964037 1.0 Si Si14 1 0.00035963 0.25035963 0.50071826 1.0 B B15 1 0.25000000 0.50000000 0.00000000 1.0 Br Br16 1 0.25000000 0.75640504 0.74359496 1.0 Br Br17 1 0.51182307 0.50567697 0.75767387 1.0 Br Br18 1 0.98817693 0.74232613 0.99432303 1.0 Br Br19 1 0.74585180 0.25199690 0.75767387 1.0 Br Br20 1 0.99359496 0.98718891 0.74359496 1.0 Br Br21 1 0.25000000 0.99531707 0.50468293 1.0 Br Br22 1 0.75468293 0.50936787 0.50468293 1.0 Br Br23 1 0.50614510 0.25199690 0.99432303 1.0 Br Br24 1 0.75414820 0.74232613 0.24800310 1.0 Br Br25 1 0.74531707 0.99531707 0.99063213 1.0 Br Br26 1 0.99385490 0.50567697 0.24800310 1.0 Br Br27 1 0.50640504 0.75640504 0.51281109 1.0