data_B6P4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6P4Br
_chemical_formula_sum   'B12 P8 Br2'
_cell_volume   275.65
_cell_formula_units_Z   2
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  0.0  0.58  0.09  1.0
  B  B1  1  0.75  0.41  0.09  1.0
  B  B2  1  0.25  0.41  0.09  1.0
  B  B3  1  0.58  0.62  0.98  1.0
  B  B4  1  0.83  0.79  0.98  1.0
  B  B5  1  0.33  0.79  0.98  1.0
  B  B6  1  0.0  0.02  0.84  1.0
  B  B7  1  0.7  0.69  0.84  1.0
  B  B8  1  0.3  0.69  0.84  1.0
  B  B9  1  0.58  0.18  0.94  1.0
  B  B10  1  0.88  0.51  0.94  1.0
  B  B11  1  0.28  0.51  0.94  1.0
  P  P14  1  0.0  0.13  0.27  1.0
  P  P15  1  0.58  0.07  0.17  1.0
  P  P16  1  0.0  0.88  0.63  1.0
  P  P17  1  0.95  0.26  0.63  1.0
  P  P18  1  0.05  0.26  0.63  1.0
  P  P19  1  0.58  0.32  0.53  1.0
  P  P20  1  0.63  0.94  0.53  1.0
  P  P21  1  0.53  0.94  0.53  1.0
  Br  Br12  1  0.0  0.13  0.4  1.0
  Br  Br13  1  0.58  0.07  0.5  1.0

data_B6P4Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.21
_cell_length_b   7.16
_cell_length_c   7.16
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6P4Br
_chemical_formula_sum   'B12 P8 Br2'
_cell_volume   275.65
_cell_formula_units_Z   2
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  0.09  -0.0  0.58  1.0
  B  B1  1  0.09  0.25  0.41  1.0
  B  B2  1  0.09  0.75  0.41  1.0
  B  B3  1  0.84  -0.0  0.02  1.0
  B  B4  1  0.84  0.3  0.69  1.0
  B  B5  1  0.84  0.7  0.69  1.0
  B  B6  1  0.94  0.28  0.51  1.0
  B  B7  1  0.94  0.58  0.18  1.0
  B  B8  1  0.94  0.88  0.51  1.0
  B  B9  1  0.98  0.33  0.79  1.0
  B  B10  1  0.98  0.58  0.62  1.0
  B  B11  1  0.98  0.83  0.79  1.0
  P  P12  1  0.17  0.58  0.07  1.0
  P  P13  1  0.27  -0.0  0.13  1.0
  P  P14  1  0.53  0.53  0.94  1.0
  P  P15  1  0.53  0.58  0.32  1.0
  P  P16  1  0.53  0.63  0.94  1.0
  P  P17  1  0.63  -0.0  0.88  1.0
  P  P18  1  0.63  0.05  0.26  1.0
  P  P19  1  0.63  0.95  0.26  1.0
  Br  Br20  1  0.4  -0.0  0.13  1.0
  Br  Br21  1  0.5  0.58  0.07  1.0

B B B B B B B B B B B B P P P P P P P P Br Br
B B B B B B B B B B B B P P P P P P P P Br Br 0 10 - o - 1 10 o o - 1 9 o o - 2 11 o o - 3 7 o o o 4 7 o o o 4 6 + + o 5 8 o o o 6 14 o - o 9 13 o o + 12 20 o o o 15 16 + o o 17 21 o o o 18 19 o o o 19 21 o + o 