data_CBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.42
_cell_length_b   14.42
_cell_length_c   14.42
_cell_angle_alpha   167.24
_cell_angle_beta   167.24
_cell_angle_gamma   18.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr2
_chemical_formula_sum   'C2 Br4'
_cell_volume   146.09
_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  0.6  0.12  1.0
  C  C5  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.6  0.0  0.66  1.0
  Br  Br1  1  0.0  0.0  0.69  1.0
  Br  Br2  1  0.6  0.0  0.58  1.0
  Br  Br3  1  0.0  0.0  0.78  1.0

data_CBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   14.42
_cell_angle_alpha   96.38
_cell_angle_beta   96.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr2
_chemical_formula_sum   'C2 Br4'
_cell_volume   146.09
_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  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.48  0.6  0.48  1.0
  Br  Br2  1  0.22  0.0  0.22  1.0
  Br  Br3  1  0.31  0.0  0.31  1.0
  Br  Br4  1  0.34  0.0  0.94  1.0
  Br  Br5  1  0.42  0.0  0.03  1.0

C C Br Br Br Br
C C Br Br Br Br 0 0 + o + 0 0 o + + 0 3 o + o 0 3 o o - 1 4 - o - 1 2 - o - 2 4 o o o 3 5 o o o 