data_Ba2ReAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReAu
_chemical_formula_sum   'Ba2 Re1 Au1'
_cell_volume   121.22
_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  0.03  0.94  0.81  1.0
  Ba  Ba2  1  0.03  0.06  0.81  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.05  0.0  0.0  1.0

data_Ba2ReAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.63
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2ReAu
_chemical_formula_sum   'Ba2 Re1 Au1'
_cell_volume   121.23
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.81  0.06  0.03  1.0
  Re  Re1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.0  0.05  1.0

Ba Ba Re Au
Ba Ba Re Au 0 2 o + + 0 1 o + o 0 3 o + + 1 2 o o + 1 3 o o + 2 3 o o o 