data_BaReAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReAu2
_chemical_formula_sum   'Ba1 Re1 Au2'
_cell_volume   86.07
_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  Ba2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.35  0.0  0.0  1.0
  Au  Au0  1  0.68  0.91  0.53  1.0
  Au  Au1  1  0.68  0.09  0.53  1.0

data_BaReAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   102.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReAu2
_chemical_formula_sum   'Ba1 Re1 Au2'
_cell_volume   86.07
_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  0.35  0.0  1.0
  Au  Au2  1  0.53  0.68  0.09  1.0
  Au  Au3  1  0.53  0.68  0.91  1.0

Ba Re Au Au