data_CrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   4.28
_cell_angle_alpha   90.99
_cell_angle_beta   90.99
_cell_angle_gamma   35.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBr
_chemical_formula_sum   'Cr2 Br2'
_cell_volume   91.55
_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
  Cr  Cr2  1  0.24  0.0  0.17  1.0
  Cr  Cr3  1  0.29  0.0  0.12  1.0
  Br  Br0  1  0.31  0.0  0.25  1.0
  Br  Br1  1  0.22  0.0  0.04  1.0

data_CrBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.68
_cell_length_b   4.28
_cell_length_c   6.09
_cell_angle_alpha   90.99
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrBr
_chemical_formula_sum   'Cr2 Br2'
_cell_volume   91.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cr  Cr0  2  0.0  0.02  0.97  1.0
  Br  Br1  2  0.0  0.11  0.05  1.0

Cr Cr Br Br