data_B4PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.81
_cell_length_b   3.45
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B4PBr
_chemical_formula_sum   'B16 P4 Br4'
_cell_volume   365.33
_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
  B  B0  1  0.76  0.86  0.55  1.0
  B  B1  1  0.96  0.59  0.12  1.0
  B  B2  1  0.05  0.59  0.31  1.0
  B  B3  1  0.85  0.86  0.74  1.0
  B  B4  1  0.75  0.86  0.85  1.0
  B  B5  1  0.97  0.59  0.42  1.0
  B  B6  1  0.06  0.59  0.01  1.0
  B  B7  1  0.84  0.86  0.44  1.0
  B  B8  1  0.48  0.01  0.33  1.0
  B  B9  1  0.23  0.44  0.76  1.0
  B  B10  1  0.33  0.73  0.53  1.0
  B  B11  1  0.57  0.72  0.1  1.0
  B  B12  1  0.33  0.44  0.53  1.0
  B  B13  1  0.57  0.01  0.1  1.0
  B  B14  1  0.48  0.72  0.33  1.0
  B  B15  1  0.23  0.73  0.76  1.0
  P  P20  1  0.78  0.86  0.63  1.0
  P  P21  1  0.93  0.59  0.06  1.0
  P  P22  1  0.03  0.59  0.23  1.0
  P  P23  1  0.88  0.86  0.8  1.0
  Br  Br16  1  0.46  0.86  0.96  1.0
  Br  Br17  1  0.45  0.59  0.39  1.0
  Br  Br18  1  0.35  0.59  0.9  1.0
  Br  Br19  1  0.36  0.86  0.47  1.0

data_B4PBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.45
_cell_length_b   4.86
_cell_length_c   21.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   B4PBr
_chemical_formula_sum   'B16 P4 Br4'
_cell_volume   365.33
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.22  0.33  0.83  1.0
  B  B1  2  0.22  0.1  0.93  1.0
  B  B2  2  0.36  0.69  0.55  1.0
  B  B3  2  0.36  0.99  0.56  1.0
  B  B4  2  0.36  0.58  0.66  1.0
  B  B5  2  0.36  0.88  0.65  1.0
  B  B6  2  0.49  0.67  0.17  1.0
  B  B7  2  0.49  0.9  0.07  1.0
  P  P8  2  0.36  0.63  0.53  1.0
  P  P9  2  0.36  0.8  0.62  1.0
  Br  Br10  2  0.36  0.96  0.04  1.0
  Br  Br11  2  0.36  0.47  0.95  1.0

B B B B B B B B B B B B B B B B P P P P Br Br Br Br