# generated using pymatgen data_BCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.59981000 _cell_length_b 12.59981000 _cell_length_c 12.59981000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BCl _chemical_formula_sum 'B48 Cl48' _cell_volume 2000.28550816 _cell_formula_units_Z 48 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 B B0 1 0.40423900 0.07788300 0.44020200 1.0 B B1 1 0.59576100 0.57788300 0.05979800 1.0 B B2 1 0.09576100 0.92211700 0.94020200 1.0 B B3 1 0.90423900 0.42211700 0.55979800 1.0 B B4 1 0.44020200 0.40423900 0.07788300 1.0 B B5 1 0.05979800 0.59576100 0.57788300 1.0 B B6 1 0.94020200 0.09576100 0.92211700 1.0 B B7 1 0.55979800 0.90423900 0.42211700 1.0 B B8 1 0.07788300 0.44020200 0.40423900 1.0 B B9 1 0.57788300 0.05979800 0.59576100 1.0 B B10 1 0.92211700 0.94020200 0.09576100 1.0 B B11 1 0.42211700 0.55979800 0.90423900 1.0 B B12 1 0.59576100 0.92211700 0.55979800 1.0 B B13 1 0.40423900 0.42211700 0.94020200 1.0 B B14 1 0.90423900 0.07788300 0.05979800 1.0 B B15 1 0.09576100 0.57788300 0.44020200 1.0 B B16 1 0.55979800 0.59576100 0.92211700 1.0 B B17 1 0.94020200 0.40423900 0.42211700 1.0 B B18 1 0.05979800 0.90423900 0.07788300 1.0 B B19 1 0.44020200 0.09576100 0.57788300 1.0 B B20 1 0.92211700 0.55979800 0.59576100 1.0 B B21 1 0.42211700 0.94020200 0.40423900 1.0 B B22 1 0.07788300 0.05979800 0.90423900 1.0 B B23 1 0.57788300 0.44020200 0.09576100 1.0 B B24 1 0.03494500 0.36910800 0.52457300 1.0 B B25 1 0.96505500 0.86910800 0.97542700 1.0 B B26 1 0.46505500 0.63089200 0.02457300 1.0 B B27 1 0.53494500 0.13089200 0.47542700 1.0 B B28 1 0.52457300 0.03494500 0.36910800 1.0 B B29 1 0.97542700 0.96505500 0.86910800 1.0 B B30 1 0.02457300 0.46505500 0.63089200 1.0 B B31 1 0.47542700 0.53494500 0.13089200 1.0 B B32 1 0.36910800 0.52457300 0.03494500 1.0 B B33 1 0.86910800 0.97542700 0.96505500 1.0 B B34 1 0.63089200 0.02457300 0.46505500 1.0 B B35 1 0.13089200 0.47542700 0.53494500 1.0 B B36 1 0.96505500 0.63089200 0.47542700 1.0 B B37 1 0.03494500 0.13089200 0.02457300 1.0 B B38 1 0.53494500 0.36910800 0.97542700 1.0 B B39 1 0.46505500 0.86910800 0.52457300 1.0 B B40 1 0.47542700 0.96505500 0.63089200 1.0 B B41 1 0.02457300 0.03494500 0.13089200 1.0 B B42 1 0.97542700 0.53494500 0.36910800 1.0 B B43 1 0.52457300 0.46505500 0.86910800 1.0 B B44 1 0.63089200 0.47542700 0.96505500 1.0 B B45 1 0.13089200 0.02457300 0.03494500 1.0 B B46 1 0.36910800 0.97542700 0.53494500 1.0 B B47 1 0.86910800 0.52457300 0.46505500 1.0 Cl Cl48 1 0.30697000 0.15656300 0.37948500 1.0 Cl Cl49 1 0.69303000 0.65656300 0.12051500 1.0 Cl Cl50 1 0.19303000 0.84343700 0.87948500 1.0 Cl Cl51 1 0.80697000 0.34343700 0.62051500 1.0 Cl Cl52 1 0.37948500 0.30697000 0.15656300 1.0 Cl Cl53 1 0.12051500 0.69303000 0.65656300 1.0 Cl Cl54 1 0.87948500 0.19303000 0.84343700 1.0 Cl Cl55 1 0.62051500 0.80697000 0.34343700 1.0 Cl Cl56 1 0.15656300 0.37948500 0.30697000 1.0 Cl Cl57 1 0.65656300 0.12051500 0.69303000 1.0 Cl Cl58 1 0.84343700 0.87948500 0.19303000 1.0 Cl Cl59 1 0.34343700 0.62051500 0.80697000 1.0 Cl Cl60 1 0.69303000 0.84343700 0.62051500 1.0 Cl Cl61 1 0.30697000 0.34343700 0.87948500 1.0 Cl Cl62 1 0.80697000 0.15656300 0.12051500 1.0 Cl Cl63 1 0.19303000 0.65656300 0.37948500 1.0 Cl Cl64 1 0.62051500 0.69303000 0.84343700 1.0 Cl Cl65 1 0.87948500 0.30697000 0.34343700 1.0 Cl Cl66 1 0.12051500 0.80697000 0.15656300 1.0 Cl Cl67 1 0.37948500 0.19303000 0.65656300 1.0 Cl Cl68 1 0.84343700 0.62051500 0.69303000 1.0 Cl Cl69 1 0.34343700 0.87948500 0.30697000 1.0 Cl Cl70 1 0.15656300 0.12051500 0.80697000 1.0 Cl Cl71 1 0.65656300 0.37948500 0.19303000 1.0 Cl Cl72 1 0.06927200 0.23598000 0.54814400 1.0 Cl Cl73 1 0.93072800 0.73598000 0.95185600 1.0 Cl Cl74 1 0.43072800 0.76402000 0.04814400 1.0 Cl Cl75 1 0.56927200 0.26402000 0.45185600 1.0 Cl Cl76 1 0.54814400 0.06927200 0.23598000 1.0 Cl Cl77 1 0.95185600 0.93072800 0.73598000 1.0 Cl Cl78 1 0.04814400 0.43072800 0.76402000 1.0 Cl Cl79 1 0.45185600 0.56927200 0.26402000 1.0 Cl Cl80 1 0.23598000 0.54814400 0.06927200 1.0 Cl Cl81 1 0.73598000 0.95185600 0.93072800 1.0 Cl Cl82 1 0.76402000 0.04814400 0.43072800 1.0 Cl Cl83 1 0.26402000 0.45185600 0.56927200 1.0 Cl Cl84 1 0.93072800 0.76402000 0.45185600 1.0 Cl Cl85 1 0.06927200 0.26402000 0.04814400 1.0 Cl Cl86 1 0.56927200 0.23598000 0.95185600 1.0 Cl Cl87 1 0.43072800 0.73598000 0.54814400 1.0 Cl Cl88 1 0.45185600 0.93072800 0.76402000 1.0 Cl Cl89 1 0.04814400 0.06927200 0.26402000 1.0 Cl Cl90 1 0.95185600 0.56927200 0.23598000 1.0 Cl Cl91 1 0.54814400 0.43072800 0.73598000 1.0 Cl Cl92 1 0.76402000 0.45185600 0.93072800 1.0 Cl Cl93 1 0.26402000 0.04814400 0.06927200 1.0 Cl Cl94 1 0.23598000 0.95185600 0.56927200 1.0 Cl Cl95 1 0.73598000 0.54814400 0.43072800 1.0