data_Ba2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   7.58
_cell_angle_alpha   104.78
_cell_angle_beta   104.78
_cell_angle_gamma   52.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BrCl
_chemical_formula_sum   'Ba2 Br1 Cl1'
_cell_volume   141.01
_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  0.61  0.0  0.52  1.0
  Ba  Ba1  1  0.11  0.0  0.74  1.0
  Br  Br2  1  0.36  0.0  0.63  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_Ba2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.95
_cell_length_c   7.58
_cell_angle_alpha   104.78
_cell_angle_beta   90.0
_cell_angle_gamma   116.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BrCl
_chemical_formula_sum   'Ba2 Br1 Cl1'
_cell_volume   141.01
_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  0.0  0.39  0.48  1.0
  Ba  Ba1  1  0.0  0.89  0.26  1.0
  Br  Br2  1  0.0  0.64  0.37  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Ba Br Cl
Ba Ba Br Cl 0 2 o o o 1 2 o o o 1 3 o o + 