data_CuSi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.84
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Ru
_chemical_formula_sum   'Cu1 Si2 Ru1'
_cell_volume   52.76
_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  0.52  0.92  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.52  0.0  0.25  1.0
  Ru  Ru1  1  0.0  0.92  0.25  1.0

data_CuSi2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.84
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSi2Ru
_chemical_formula_sum   'Cu1 Si2 Ru1'
_cell_volume   52.76
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.52  0.0  0.25  1.0
  Cu  Cu2  1  0.52  0.92  0.0  1.0
  Ru  Ru3  1  0.0  0.92  0.25  1.0

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