data_ScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   148.48
_cell_angle_beta   148.48
_cell_angle_gamma   45.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2
_chemical_formula_sum   'Sc2 Fe4'
_cell_volume   90.44
_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  Sc4  1  0.0  0.0  0.0  1.0
  Sc  Sc5  1  0.0  0.88  0.2  1.0
  Fe  Fe0  1  0.88  0.0  0.13  1.0
  Fe  Fe1  1  0.88  0.0  0.26  1.0
  Fe  Fe2  1  0.0  0.0  0.33  1.0
  Fe  Fe3  1  0.0  0.0  0.46  1.0

data_ScFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   6.92
_cell_angle_alpha   105.76
_cell_angle_beta   105.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2
_chemical_formula_sum   'Sc2 Fe4'
_cell_volume   90.44
_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  0.68  0.88  0.68  1.0
  Fe  Fe2  1  0.54  0.0  0.54  1.0
  Fe  Fe3  1  0.67  0.0  0.67  1.0
  Fe  Fe4  1  0.74  0.0  0.62  1.0
  Fe  Fe5  1  0.87  0.0  0.75  1.0

Sc Sc Fe Fe Fe Fe
Sc Sc Fe Fe Fe Fe 0 2 - o o 1 4 o + o 1 2 - + o 2 4 + o o 2 3 o o o 3 4 + o o 3 5 + o o 4 5 o o o 