data_ReAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   152.82
_cell_angle_beta   128.96
_cell_angle_gamma   58.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAu3
_chemical_formula_sum   'Re1 Au3'
_cell_volume   70.81
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.52  0.69  1.0
  Au  Au1  1  0.0  0.0  0.1  1.0
  Au  Au2  1  0.38  0.0  0.41  1.0

data_ReAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.04
_cell_length_c   5.85
_cell_angle_alpha   115.52
_cell_angle_beta   103.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReAu3
_chemical_formula_sum   'Re1 Au3'
_cell_volume   70.81
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.1  0.1  1.0
  Au  Au2  1  0.0  0.41  0.03  1.0
  Au  Au3  1  0.48  0.17  0.17  1.0

Re Au Au Au