data_CoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   151.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBr
_chemical_formula_sum   'Co2 Br2'
_cell_volume   79.25
_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
  Co  Co2  1  0.71  0.1  0.85  1.0
  Co  Co3  1  0.71  0.9  0.56  1.0
  Br  Br0  1  0.71  0.43  0.85  1.0
  Br  Br1  1  0.71  0.57  0.56  1.0

data_CoBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.41
_cell_length_b   3.42
_cell_length_c   7.02
_cell_angle_alpha   104.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CoBr
_chemical_formula_sum   'Co2 Br2'
_cell_volume   79.25
_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
  Co  Co0  2  0.35  0.1  0.6  1.0
  Br  Br1  2  0.35  0.43  0.93  1.0

Co Co Br Br