data_BaReBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   4.27
_cell_angle_alpha   108.8
_cell_angle_beta   108.8
_cell_angle_gamma   105.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReBr2
_chemical_formula_sum   'Ba1 Re1 Br2'
_cell_volume   131.84
_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  0.0  0.0  1.0
  Re  Re3  1  0.72  0.0  0.0  1.0
  Br  Br1  1  0.72  0.54  0.8  1.0
  Br  Br2  1  0.72  0.46  0.8  1.0

data_BaReBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   105.81
_cell_angle_beta   108.8
_cell_angle_gamma   108.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReBr2
_chemical_formula_sum   'Ba1 Re1 Br2'
_cell_volume   131.84
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.72  0.0  1.0
  Br  Br2  1  0.8  0.72  0.46  1.0
  Br  Br3  1  0.8  0.72  0.54  1.0

Ba Re Br Br