data_ScInFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInFe
_chemical_formula_sum   'Sc1 In1 Fe1'
_cell_volume   53.9
_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  0.24  1.0
  In  In1  1  0.25  0.3  0.83  1.0
  Fe  Fe0  1  1.0  0.6  0.0  1.0

data_ScInFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInFe
_chemical_formula_sum   'Sc1 In1 Fe1'
_cell_volume   53.9
_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  0.24  0.0  0.0  1.0
  In  In1  1  0.83  0.25  0.3  1.0
  Fe  Fe2  1  0.0  1.0  0.6  1.0

Sc In Fe
Sc In Fe 0 2 - - o 0 1 o o - 0 1 o o o 1 2 - o + 