data_CBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   12.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr2
_chemical_formula_sum   'C2 Br4'
_cell_volume   124.1
_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
  C  C4  1  0.0  0.0  0.09  1.0
  C  C5  1  0.0  0.0  0.03  1.0
  Br  Br0  1  0.0  0.98  0.65  1.0
  Br  Br1  1  0.72  0.99  0.58  1.0
  Br  Br2  1  0.72  0.99  0.48  1.0
  Br  Br3  1  0.0  0.98  0.54  1.0

data_CBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.44
_cell_length_b   5.95
_cell_length_c   12.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CBr2
_chemical_formula_sum   'C4 Br8'
_cell_volume   248.2
_cell_formula_units_Z   4
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  0.03  1.0
  C  C1  2  0.0  0.0  0.09  1.0
  Br  Br2  2  0.01  0.0  0.54  1.0
  Br  Br3  2  0.01  0.0  0.65  1.0
  Br  Br4  2  0.22  0.5  0.48  1.0
  Br  Br5  2  0.22  0.5  0.58  1.0

C C Br Br Br Br