data_CuMo2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.91
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo2Ru
_chemical_formula_sum   'Cu1 Mo2 Ru1'
_cell_volume   57.77
_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
  Mo  Mo1  1  0.38  0.95  0.37  1.0
  Mo  Mo2  1  0.38  0.95  1.0  1.0
  Ru  Ru3  1  0.0  0.0  0.68  1.0

data_CuMo2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.91
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMo2Ru
_chemical_formula_sum   'Cu1 Mo2 Ru1'
_cell_volume   57.77
_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
  Mo  Mo1  1  0.38  0.95  0.37  1.0
  Mo  Mo2  1  0.38  0.95  1.0  1.0
  Ru  Ru3  1  0.0  0.0  0.68  1.0

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