data_CuRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   148.73
_cell_angle_beta   63.97
_cell_angle_gamma   125.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu3
_chemical_formula_sum   'Cu1 Ru3'
_cell_volume   54.22
_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  0.59  1.0
  Ru  Ru1  1  0.37  0.18  0.26  1.0
  Ru  Ru2  1  0.37  0.0  0.28  1.0
  Ru  Ru3  1  0.0  0.12  0.57  1.0

data_CuRu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.62
_cell_length_c   5.07
_cell_angle_alpha   117.13
_cell_angle_beta   105.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRu3
_chemical_formula_sum   'Cu1 Ru3'
_cell_volume   54.22
_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  0.41  0.41  1.0
  Ru  Ru1  1  0.12  0.55  0.55  1.0
  Ru  Ru2  1  0.63  0.72  0.36  1.0
  Ru  Ru3  1  0.82  0.92  0.56  1.0

Cu Ru Ru Ru