data_CuRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   144.97
_cell_angle_beta   128.6
_cell_angle_gamma   63.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRuAu2
_chemical_formula_sum   'Cu1 Ru1 Au2'
_cell_volume   63.09
_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
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.43  1.0
  Au  Au0  1  0.0  0.26  0.35  1.0
  Au  Au1  1  0.57  0.0  0.08  1.0

data_CuRuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.53
_cell_length_c   5.22
_cell_angle_alpha   115.7
_cell_angle_beta   107.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRuAu2
_chemical_formula_sum   'Cu1 Ru1 Au2'
_cell_volume   63.09
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.57  0.57  0.57  1.0
  Au  Au2  1  0.49  0.92  0.49  1.0
  Au  Au3  1  0.65  0.91  0.91  1.0

Cu Ru Au Au