data_CBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   19.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr
_chemical_formula_sum   'C4 Br4'
_cell_volume   122.61
_cell_formula_units_Z   4
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  0.92  1.0
  C  C5  1  0.0  0.0  0.75  1.0
  C  C6  1  0.34  0.77  0.75  1.0
  C  C7  1  0.0  0.55  0.92  1.0
  Br  Br0  1  0.34  0.77  0.68  1.0
  Br  Br1  1  0.0  0.55  0.52  1.0
  Br  Br2  1  0.0  0.55  0.99  1.0
  Br  Br3  1  0.34  0.77  0.15  1.0

data_CBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   19.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr
_chemical_formula_sum   'C4 Br4'
_cell_volume   122.61
_cell_formula_units_Z   4
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  0.75  1.0
  C  C1  1  0.0  0.0  0.92  1.0
  C  C2  1  0.0  0.55  0.92  1.0
  C  C3  1  0.34  0.77  0.75  1.0
  Br  Br4  1  0.0  0.55  0.52  1.0
  Br  Br5  1  0.0  0.55  0.99  1.0
  Br  Br6  1  0.34  0.77  0.15  1.0
  Br  Br7  1  0.34  0.77  0.68  1.0

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