data_BrCl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   93.12
_cell_angle_beta   93.12
_cell_angle_gamma   153.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BrCl8
_chemical_formula_sum   'Br1 Cl8'
_cell_volume   200.07
_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
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.65  0.35  0.79  1.0
  Cl  Cl2  1  0.35  0.65  0.79  1.0
  Cl  Cl3  1  0.62  0.0  0.0  1.0
  Cl  Cl4  1  0.65  0.65  0.79  1.0
  Cl  Cl5  1  0.0  0.62  0.0  1.0
  Cl  Cl6  1  0.63  0.63  0.0  1.0
  Cl  Cl7  1  0.95  0.0  0.0  1.0
  Cl  Cl8  1  0.0  0.95  0.0  1.0

data_BrCl8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.59
_cell_length_b   14.94
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   103.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BrCl8
_chemical_formula_sum   'Br2 Cl16'
_cell_volume   400.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Br  Br0  2  0.0  0.0  0.0  1.0
  Cl  Cl1  4  0.03  0.03  0.0  1.0
  Cl  Cl2  4  0.19  0.19  0.0  1.0
  Cl  Cl3  4  0.29  0.15  0.79  1.0
  Cl  Cl4  2  0.15  0.0  0.79  1.0
  Cl  Cl5  2  0.37  0.0  -0.0  1.0

Br Cl Cl Cl Cl Cl Cl Cl Cl
Br Cl Cl Cl Cl Cl Cl Cl Cl 0 7 - o o 0 8 o - o 0 4 - - - 0 6 - - o 1 5 + o + 2 3 o + + 4 6 o o + 4 7 o + + 4 8 + o + 6 7 o + o 6 8 + o o 