data_ScIn2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   124.96
_cell_angle_beta   124.96
_cell_angle_gamma   81.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIn2Fe
_chemical_formula_sum   'Sc1 In2 Fe1'
_cell_volume   73.54
_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
  In  In1  1  0.0  0.24  0.83  1.0
  In  In2  1  0.24  0.0  0.83  1.0
  Fe  Fe0  1  0.0  0.0  0.67  1.0

data_ScIn2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   130.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScIn2Fe
_chemical_formula_sum   'Sc2 In4 Fe2'
_cell_volume   147.08
_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  0.0  1.0
  In  In1  4  0.38  0.38  0.6  1.0
  Fe  Fe2  2  0.0  0.0  0.67  1.0

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