data_Sc2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   2.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Fe
_chemical_formula_sum   'Sc2 Fe1'
_cell_volume   51.09
_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  Sc1  1  0.0  0.63  0.42  1.0
  Sc  Sc2  1  0.28  0.32  0.42  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Sc2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Fe
_chemical_formula_sum   'Sc2 Fe1'
_cell_volume   51.09
_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  0.42  0.0  0.63  1.0
  Sc  Sc1  1  0.42  0.28  0.32  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

Sc Sc Fe
Sc Sc Fe 0 2 o + o 0 2 o + + 0 1 o o o 1 2 o o o 1 2 o o + 