data_CBr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   107.28
_cell_angle_beta   107.28
_cell_angle_gamma   113.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr8
_chemical_formula_sum   'C1 Br8'
_cell_volume   401.33
_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
  C  C8  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.35  0.35  0.39  1.0
  Br  Br1  1  0.42  0.42  0.0  1.0
  Br  Br2  1  0.1  0.0  0.0  1.0
  Br  Br3  1  0.35  0.65  0.39  1.0
  Br  Br4  1  0.0  0.46  0.0  1.0
  Br  Br5  1  0.65  0.35  0.39  1.0
  Br  Br6  1  0.46  0.0  0.0  1.0
  Br  Br7  1  0.0  0.1  0.0  1.0

data_CBr8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.79
_cell_length_b   13.52
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   123.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CBr8
_chemical_formula_sum   'C2 Br16'
_cell_volume   802.65
_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
  C  C0  2  0.0  0.0  0.0  1.0
  Br  Br1  4  0.0  0.35  0.61  1.0
  Br  Br2  4  0.27  0.27  0.0  1.0
  Br  Br3  4  0.45  0.45  0.0  1.0
  Br  Br4  2  0.08  0.5  0.0  1.0
  Br  Br5  2  0.15  0.5  0.61  1.0

C Br Br Br Br Br Br Br Br
C Br Br Br Br Br Br Br Br 0 8 o o o 0 3 o o o 0 2 o o o 1 4 o o o 1 6 o o o 1 2 o o o 2 3 o o o 2 8 o o o 2 4 o o o 2 5 o o o 2 7 o o o 2 6 o o o 3 7 o o o 4 5 o o o 5 8 o o o 6 7 o o o 