data_BaCoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.34
_cell_length_c   3.98
_cell_angle_alpha   72.94
_cell_angle_beta   70.69
_cell_angle_gamma   36.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCoBr
_chemical_formula_sum   'Ba1 Co1 Br1'
_cell_volume   90.55
_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
  Ba  Ba0  1  0.72  0.91  0.44  1.0
  Co  Co2  1  0.72  0.91  0.86  1.0
  Br  Br1  1  0.72  0.91  0.59  1.0

data_BaCoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   11.45
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   133.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCoBr
_chemical_formula_sum   'Ba2 Co2 Br2'
_cell_volume   181.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.44  0.0  0.16  1.0
  Co  Co1  2  0.36  0.5  0.58  1.0
  Br  Br2  2  0.09  0.5  0.31  1.0

Ba Co Br