data_La2ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   5.5
_cell_angle_alpha   114.99
_cell_angle_beta   114.99
_cell_angle_gamma   32.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScFe
_chemical_formula_sum   'La2 Sc1 Fe1'
_cell_volume   104.55
_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
  La  La1  1  0.61  0.0  0.25  1.0
  La  La2  1  0.2  0.0  0.63  1.0
  Sc  Sc3  1  0.16  0.0  0.09  1.0
  Fe  Fe0  1  0.45  0.0  0.44  1.0

data_La2ScFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.5
_cell_length_c   6.27
_cell_angle_alpha   114.99
_cell_angle_beta   106.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScFe
_chemical_formula_sum   'La2 Sc1 Fe1'
_cell_volume   104.55
_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
  La  La0  1  0.0  0.25  0.61  1.0
  La  La1  1  0.0  0.63  0.2  1.0
  Sc  Sc2  1  0.0  0.09  0.16  1.0
  Fe  Fe3  1  0.0  0.44  0.45  1.0

La La Sc Fe
La La Sc Fe 0 3 o o o 1 2 o o + 1 3 o o o 2 3 o o o 