data_CBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   123.2
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr
_chemical_formula_sum   'C3 Br3'
_cell_volume   104.38
_cell_formula_units_Z   3
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  C3  1  0.0  0.0  0.04  1.0
  C  C4  1  0.66  0.82  0.95  1.0
  C  C5  1  0.66  0.18  0.95  1.0
  Br  Br0  1  0.0  0.95  0.77  1.0
  Br  Br1  1  0.0  0.05  0.77  1.0
  Br  Br2  1  0.0  0.0  0.03  1.0

data_CBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.84
_cell_length_c   6.14
_cell_angle_alpha   118.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr
_chemical_formula_sum   'C3 Br3'
_cell_volume   104.38
_cell_formula_units_Z   3
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  0.96  0.96  1.0
  C  C1  1  0.66  0.05  0.23  1.0
  C  C2  1  0.66  0.05  0.87  1.0
  Br  Br3  1  0.0  0.23  0.18  1.0
  Br  Br4  1  0.0  0.23  0.28  1.0
  Br  Br5  1  0.0  0.97  0.97  1.0

C C C Br Br Br