data_ScFe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   145.69
_cell_angle_beta   131.87
_cell_angle_gamma   60.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Ru
_chemical_formula_sum   'Sc1 Fe2 Ru1'
_cell_volume   57.91
_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  0.0  1.0
  Fe  Fe0  1  0.53  0.0  0.35  1.0
  Fe  Fe1  1  0.0  0.11  0.13  1.0
  Ru  Ru2  1  0.0  0.0  0.48  1.0

data_ScFe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.23
_cell_length_c   5.18
_cell_angle_alpha   114.06
_cell_angle_beta   107.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Ru
_chemical_formula_sum   'Sc1 Fe2 Ru1'
_cell_volume   57.91
_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  Sc0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.18  0.65  0.18  1.0
  Fe  Fe2  1  0.87  0.98  0.98  1.0
  Ru  Ru3  1  0.52  0.52  0.52  1.0

Sc Fe Fe Ru