data_ZrRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuAu2
_chemical_formula_sum   'Zr1 Ru1 Au2'
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.76  0.0  0.0  1.0
  Au  Au0  1  0.38  0.04  0.57  1.0
  Au  Au1  1  0.38  0.96  0.57  1.0

data_ZrRuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   111.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRuAu2
_chemical_formula_sum   'Zr1 Ru1 Au2'
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  -0.0  0.76  0.0  1.0
  Au  Au2  1  0.57  0.38  0.04  1.0
  Au  Au3  1  0.57  0.38  0.96  1.0

Zr Ru Au Au