data_BrCl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BrCl7
_chemical_formula_sum   'Br1 Cl7'
_cell_volume   181.03
_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  0.49  0.49  0.49  1.0
  Cl  Cl1  1  0.24  0.0  0.24  1.0
  Cl  Cl2  1  0.0  0.24  0.24  1.0
  Cl  Cl3  1  0.24  0.24  0.49  1.0
  Cl  Cl4  1  0.24  0.49  0.24  1.0
  Cl  Cl5  1  0.49  0.24  0.24  1.0
  Cl  Cl6  1  0.24  0.24  0.0  1.0
  Cl  Cl7  1  0.0  0.0  0.0  1.0

data_BrCl7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   15.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BrCl7
_chemical_formula_sum   'Br3 Cl21'
_cell_volume   543.08
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.51  1.0
  Cl  Cl1  9  0.08  0.16  0.67  1.0
  Cl  Cl2  9  0.16  0.08  0.84  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

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