data_CuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   4.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu2
_chemical_formula_sum   'Cu2 Ru4'
_cell_volume   80.99
_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  0.35  0.16  0.24  1.0
  Cu  Cu1  1  0.35  0.84  0.08  1.0
  Ru  Ru2  1  0.35  0.43  0.24  1.0
  Ru  Ru3  1  0.35  0.76  0.24  1.0
  Ru  Ru4  1  0.35  0.24  0.08  1.0
  Ru  Ru5  1  0.35  0.57  0.08  1.0

data_CuRu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.7
_cell_length_b   4.32
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   101.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuRu2
_chemical_formula_sum   'Cu2 Ru4'
_cell_volume   80.99
_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  0.16  0.42  0.66  1.0
  Ru  Ru1  2  0.24  0.58  0.74  1.0
  Ru  Ru2  2  0.43  0.42  0.93  1.0

Cu Cu Ru Ru Ru Ru