data_BaBrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   8.37
_cell_length_c   26.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBrCl
_chemical_formula_sum   'Ba2 Br2 Cl2'
_cell_volume   1065.72
_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
  Ba  Ba0  1  0.75  0.25  0.19  1.0
  Ba  Ba1  1  0.25  0.75  0.2  1.0
  Br  Br2  1  0.75  0.91  0.14  1.0
  Br  Br3  1  0.25  0.09  0.26  1.0
  Cl  Cl4  1  0.25  0.42  0.14  1.0
  Cl  Cl5  1  0.75  0.58  0.25  1.0

Ba Ba Br Br Cl Cl 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 2 o - o 0 5 o o o 1 5 - o o 1 5 o o o 1 2 - o o 1 2 o o o 1 4 o o o 1 3 o + o 
data_BaBrCl
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   8.37
_cell_length_b   4.83
_cell_length_c   26.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   BaBrCl
_chemical_formula_sum   'Ba2 Br2 Cl2'
_cell_volume   1065.72
_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, y+1/2, -z'
  4  'x, -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  0.25  0.25  1.0  1.0
  Br  Br1  2  0.09  0.75  0.06  1.0
  Cl  Cl2  2  0.42  0.75  0.95  1.0

Ba Ba Br Br Cl Cl