data_CuIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   2.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIrRu2
_chemical_formula_sum   'Cu1 Ir1 Ru2'
_cell_volume   55.19
_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
  Ir  Ir1  1  0.65  0.0  0.0  1.0
  Ru  Ru2  1  0.32  0.94  0.34  1.0
  Ru  Ru3  1  0.32  0.06  0.34  1.0

data_CuIrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   111.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuIrRu2
_chemical_formula_sum   'Cu1 Ir1 Ru2'
_cell_volume   55.19
_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
  Ir  Ir1  1  -0.0  0.65  0.0  1.0
  Ru  Ru2  1  0.34  0.32  0.06  1.0
  Ru  Ru3  1  0.34  0.32  0.94  1.0

Cu Ir Ru Ru
Cu Ir Ru Ru 0 1 - o o 0 2 o - o 0 3 o o o 1 2 o - o 1 3 o o o 2 3 o + o 