data_ScFe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Ru
_chemical_formula_sum   'Sc1 Fe2 Ru1'
_cell_volume   57.41
_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
  Sc  Sc3  1  0.0  0.0  0.6  1.0
  Fe  Fe0  1  0.53  0.53  0.21  1.0
  Fe  Fe1  1  0.0  0.0  0.47  1.0
  Ru  Ru2  1  0.53  0.53  0.87  1.0

data_ScFe2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScFe2Ru
_chemical_formula_sum   'Sc2 Fe4 Ru2'
_cell_volume   114.82
_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
  Sc  Sc0  2  0.0  0.0  0.6  1.0
  Fe  Fe1  2  0.0  0.0  0.47  1.0
  Fe  Fe2  2  0.03  0.5  0.21  1.0
  Ru  Ru3  2  0.03  0.5  0.87  1.0

Sc Fe Fe Ru
Sc Fe Fe Ru 0 2 o o o 1 3 o o - 