data_Ba2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   9.28
_cell_angle_alpha   101.02
_cell_angle_beta   101.02
_cell_angle_gamma   53.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2WBr
_chemical_formula_sum   'Ba2 W1 Br1'
_cell_volume   148.44
_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  0.55  0.0  0.41  1.0
  Ba  Ba1  1  0.56  0.0  0.66  1.0
  W  W3  1  0.06  0.0  0.53  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Ba2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.53
_cell_length_c   9.28
_cell_angle_alpha   101.02
_cell_angle_beta   90.0
_cell_angle_gamma   116.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2WBr
_chemical_formula_sum   'Ba2 W1 Br1'
_cell_volume   148.44
_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  0.44  0.34  1.0
  Ba  Ba1  1  0.0  0.45  0.59  1.0
  W  W2  1  0.0  0.94  0.47  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Ba W Br