data_ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   138.73
_cell_angle_beta   138.73
_cell_angle_gamma   59.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe
_chemical_formula_sum   'Sc2 Fe2'
_cell_volume   65.04
_cell_formula_units_Z   2
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  Sc2  1  0.0  0.88  0.31  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.62  1.0
  Fe  Fe1  1  0.88  0.0  0.31  1.0

data_ScFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   5.33
_cell_angle_alpha   110.63
_cell_angle_beta   110.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe
_chemical_formula_sum   'Sc2 Fe2'
_cell_volume   65.04
_cell_formula_units_Z   2
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
  Sc  Sc1  1  0.43  0.31  0.43  1.0
  Fe  Fe2  1  0.31  0.43  0.43  1.0
  Fe  Fe3  1  0.62  0.62  0.62  1.0

Sc Sc Fe Fe