data_Cu5Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.25
_cell_angle_alpha   104.81
_cell_angle_beta   104.81
_cell_angle_gamma   29.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Ru
_chemical_formula_sum   'Cu5 Ru1'
_cell_volume   74.48
_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  0.77  0.0  0.01  1.0
  Cu  Cu1  1  0.35  0.0  0.71  1.0
  Cu  Cu2  1  0.96  0.0  0.02  1.0
  Cu  Cu3  1  0.52  0.0  0.66  1.0
  Cu  Cu4  1  0.19  0.0  0.99  1.0
  Ru  Ru5  1  0.5  0.0  0.69  1.0

data_Cu5Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.53
_cell_length_b   5.05
_cell_length_c   6.25
_cell_angle_alpha   104.81
_cell_angle_beta   90.0
_cell_angle_gamma   104.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Ru
_chemical_formula_sum   'Cu5 Ru1'
_cell_volume   74.48
_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  0.04  0.98  1.0
  Cu  Cu1  1  0.0  0.23  0.99  1.0
  Cu  Cu2  1  0.0  0.48  0.34  1.0
  Cu  Cu3  1  0.0  0.65  0.29  1.0
  Cu  Cu4  1  0.0  0.81  0.01  1.0
  Ru  Ru5  1  0.0  0.5  0.31  1.0

Cu Cu Cu Cu Cu Ru