data_BaReAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.64
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   96.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReAu2
_chemical_formula_sum   'Ba1 Re1 Au2'
_cell_volume   94.2
_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  0.02  0.0  0.29  1.0
  Re  Re3  1  0.28  0.32  0.85  1.0
  Au  Au0  1  0.9  0.0  0.33  1.0
  Au  Au1  1  0.51  0.32  0.43  1.0

data_BaReAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.64
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   96.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReAu2
_chemical_formula_sum   'Ba1 Re1 Au2'
_cell_volume   94.2
_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  0.02  0.0  0.29  1.0
  Re  Re1  1  0.28  0.32  0.85  1.0
  Au  Au2  1  0.51  0.32  0.43  1.0
  Au  Au3  1  0.9  0.0  0.33  1.0

Ba Re Au Au