data_FeSiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   8.14
_cell_angle_alpha   19.24
_cell_angle_beta   19.24
_cell_angle_gamma   19.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiRu2
_chemical_formula_sum   'Fe1 Si1 Ru2'
_cell_volume   51.16
_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  0.0  0.0  0.98  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.03  1.0
  Ru  Ru2  1  0.0  0.0  0.92  1.0

data_FeSiRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   2.72
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   101.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeSiRu2
_chemical_formula_sum   'Fe2 Si2 Ru4'
_cell_volume   102.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.02  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.0  0.0  0.08  1.0
  Ru  Ru3  2  0.0  0.0  0.97  1.0

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