data_BaRe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.81
_cell_angle_alpha   108.31
_cell_angle_beta   108.31
_cell_angle_gamma   59.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Au
_chemical_formula_sum   'Ba1 Re2 Au1'
_cell_volume   103.22
_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  0.04  0.0  0.52  1.0
  Re  Re2  1  0.11  0.0  0.24  1.0
  Re  Re3  1  0.05  0.0  0.21  1.0
  Au  Au0  1  0.58  0.0  0.91  1.0

data_BaRe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.35
_cell_length_c   6.81
_cell_angle_alpha   108.31
_cell_angle_beta   90.0
_cell_angle_gamma   119.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Au
_chemical_formula_sum   'Ba1 Re2 Au1'
_cell_volume   103.22
_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  Ba0  1  0.0  0.96  0.48  1.0
  Re  Re1  1  0.0  0.89  0.76  1.0
  Re  Re2  1  0.0  0.95  0.79  1.0
  Au  Au3  1  0.0  0.42  0.09  1.0

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