data_ZrReAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   132.41
_cell_angle_beta   132.41
_cell_angle_gamma   69.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReAu2
_chemical_formula_sum   'Zr1 Re1 Au2'
_cell_volume   71.13
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.06  0.0  0.1  1.0
  Au  Au0  1  0.0  0.06  0.1  1.0
  Au  Au1  1  0.0  0.0  0.19  1.0

data_ZrReAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   4.12
_cell_length_c   5.1
_cell_angle_alpha   113.79
_cell_angle_beta   113.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReAu2
_chemical_formula_sum   'Zr1 Re1 Au2'
_cell_volume   71.13
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.9  0.0  0.96  1.0
  Au  Au2  1  0.81  0.0  0.81  1.0
  Au  Au3  1  0.96  0.06  0.96  1.0

Zr Re Au Au