data_CdRu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.87
_cell_angle_alpha   99.53
_cell_angle_beta   99.53
_cell_angle_gamma   33.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRu2Au
_chemical_formula_sum   'Cd1 Ru2 Au1'
_cell_volume   64.86
_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
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.97  0.0  0.21  1.0
  Ru  Ru3  1  0.74  0.0  0.58  1.0
  Au  Au0  1  0.35  0.0  0.4  1.0

data_CdRu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.87
_cell_length_c   4.98
_cell_angle_alpha   99.53
_cell_angle_beta   106.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdRu2Au
_chemical_formula_sum   'Cd1 Ru2 Au1'
_cell_volume   64.86
_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
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.21  0.97  1.0
  Ru  Ru2  1  0.0  0.58  0.74  1.0
  Au  Au3  1  0.0  0.4  0.35  1.0

Cd Ru Ru Au
Cd Ru Ru Au 0 1 - o o 0 2 - o - 1 2 o o o 1 3 + o o 2 3 o o o 