data_Ba2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   151.35
_cell_angle_beta   150.34
_cell_angle_gamma   41.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AuBr
_chemical_formula_sum   'Ba2 Au1 Br1'
_cell_volume   155.78
_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  0.0  0.42  1.0
  Ba  Ba2  1  0.15  0.0  0.48  1.0
  Au  Au0  1  0.0  0.23  0.82  1.0
  Br  Br3  1  0.0  0.0  0.79  1.0

data_Ba2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.45
_cell_length_c   8.7
_cell_angle_alpha   104.83
_cell_angle_beta   104.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AuBr
_chemical_formula_sum   'Ba2 Au1 Br1'
_cell_volume   155.78
_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  0.58  0.58  0.58  1.0
  Ba  Ba1  1  0.67  0.52  0.67  1.0
  Au  Au2  1  0.18  0.4  0.4  1.0
  Br  Br3  1  0.21  0.21  0.21  1.0

Ba Ba Au Br