data_ZrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.06
_cell_angle_alpha   106.19
_cell_angle_beta   106.19
_cell_angle_gamma   32.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAu2
_chemical_formula_sum   'Zr2 Au4'
_cell_volume   118.87
_cell_formula_units_Z   2
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  Zr4  1  0.78  0.0  0.43  1.0
  Zr  Zr5  1  0.38  0.0  0.37  1.0
  Au  Au0  1  0.55  0.0  0.4  1.0
  Au  Au1  1  0.27  0.0  0.18  1.0
  Au  Au2  1  0.89  0.0  0.62  1.0
  Au  Au3  1  0.61  0.0  0.39  1.0

data_ZrAu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.44
_cell_length_b   6.06
_cell_length_c   6.2
_cell_angle_alpha   106.19
_cell_angle_beta   106.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrAu2
_chemical_formula_sum   'Zr2 Au4'
_cell_volume   118.87
_cell_formula_units_Z   2
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
  Zr  Zr0  2  0.0  0.03  0.7  1.0
  Au  Au1  2  0.0  0.01  0.47  1.0
  Au  Au2  2  0.0  0.22  0.81  1.0

Zr Zr Au Au Au Au