data_Ba2AsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79
_cell_length_b   8.79
_cell_length_c   8.79
_cell_angle_alpha   151.58
_cell_angle_beta   150.42
_cell_angle_gamma   41.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AsBr
_chemical_formula_sum   'Ba2 As1 Br1'
_cell_volume   158.92
_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  Ba1  1  0.0  0.24  0.23  1.0
  Ba  Ba2  1  0.0  0.0  0.63  1.0
  As  As0  1  0.0  0.0  0.11  1.0
  Br  Br3  1  0.0  0.24  0.68  1.0

data_Ba2AsBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.49
_cell_length_c   8.79
_cell_angle_alpha   104.79
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AsBr
_chemical_formula_sum   'Ba2 As1 Br1'
_cell_volume   158.92
_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  0.63  0.63  1.0
  Ba  Ba1  1  0.76  0.99  0.99  1.0
  As  As2  1  0.0  0.11  0.11  1.0
  Br  Br3  1  0.76  0.44  0.44  1.0

Ba Ba As Br
Ba Ba As Br 0 2 o o o 1 3 o o o 