data_CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   144.05
_cell_angle_beta   128.83
_cell_angle_gamma   64.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu
_chemical_formula_sum   'Cu2 Ru2'
_cell_volume   51.5
_cell_formula_units_Z   2
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  0.14  0.12  1.0
  Cu  Cu1  1  0.5  0.95  0.99  1.0
  Ru  Ru2  1  0.5  0.05  0.99  1.0
  Ru  Ru3  1  0.0  0.05  0.12  1.0

data_CuRu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.99
_cell_length_b   4.19
_cell_length_c   4.85
_cell_angle_alpha   115.59
_cell_angle_beta   107.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuRu
_chemical_formula_sum   'Cu2 Ru2'
_cell_volume   51.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.31  0.47  0.21  1.0
  Ru  Ru1  2  0.31  0.57  0.31  1.0

Cu Cu Ru Ru