data_FeSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.72
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiRu2
_chemical_formula_sum   'Fe1 Si1 Ru2'
_cell_volume   52.09
_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
  Fe  Fe0  1  0.38  0.86  0.87  1.0
  Si  Si3  1  0.0  0.0  0.48  1.0
  Ru  Ru1  1  0.0  0.0  0.92  1.0
  Ru  Ru2  1  0.38  0.86  0.42  1.0

data_FeSiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.72
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiRu2
_chemical_formula_sum   'Fe1 Si1 Ru2'
_cell_volume   52.09
_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
  Fe  Fe0  1  0.38  0.86  0.87  1.0
  Si  Si1  1  0.0  0.0  0.48  1.0
  Ru  Ru2  1  0.0  0.0  0.92  1.0
  Ru  Ru3  1  0.38  0.86  0.42  1.0

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