data_ScTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   5.12
_cell_angle_alpha   101.27
_cell_angle_beta   101.27
_cell_angle_gamma   40.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiFe2
_chemical_formula_sum   'Sc1 Ti1 Fe2'
_cell_volume   57.0
_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  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.38  0.0  0.5  1.0
  Fe  Fe0  1  0.64  0.0  0.35  1.0
  Fe  Fe1  1  0.12  0.0  0.66  1.0

data_ScTiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.17
_cell_length_c   5.12
_cell_angle_alpha   101.27
_cell_angle_beta   90.0
_cell_angle_gamma   110.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiFe2
_chemical_formula_sum   'Sc1 Ti1 Fe2'
_cell_volume   57.0
_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
  Ti  Ti1  1  0.0  0.62  0.5  1.0
  Fe  Fe2  1  0.0  0.36  0.65  1.0
  Fe  Fe3  1  0.0  0.88  0.34  1.0

Sc Ti Fe Fe