data_CBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   153.12
_cell_angle_beta   110.49
_cell_angle_gamma   75.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr3
_chemical_formula_sum   'C1 Br3'
_cell_volume   106.44
_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  C3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.61  0.44  1.0
  Br  Br1  1  0.47  0.0  0.56  1.0
  Br  Br2  1  0.0  0.0  1.0  1.0

data_CBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   69.51
_cell_angle_beta   76.56
_cell_angle_gamma   76.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CBr3
_chemical_formula_sum   'C1 Br3'
_cell_volume   106.44
_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  C0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.09  0.47  0.44  1.0
  Br  Br2  1  0.44  0.0  0.18  1.0
  Br  Br3  1  1.0  -0.0  0.0  1.0
