data_CuRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   131.55
_cell_angle_beta   131.55
_cell_angle_gamma   70.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu2Au
_chemical_formula_sum   'Cu1 Ru2 Au1'
_cell_volume   57.75
_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  Cu1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.94  0.0  0.92  1.0
  Ru  Ru3  1  0.0  0.0  0.85  1.0
  Au  Au0  1  0.0  0.94  0.92  1.0

data_CuRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.72
_cell_angle_alpha   114.22
_cell_angle_beta   114.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu2Au
_chemical_formula_sum   'Cu1 Ru2 Au1'
_cell_volume   57.75
_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  0.85  0.85  0.85  1.0
  Ru  Ru2  1  0.92  0.99  0.99  1.0
  Au  Au3  1  0.99  0.92  0.99  1.0

Cu Ru Ru Au