data_LaScFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   131.86
_cell_angle_beta   131.86
_cell_angle_gamma   70.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScFe2
_chemical_formula_sum   'La1 Sc1 Fe2'
_cell_volume   69.77
_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  La2  1  0.0  0.06  0.06  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.06  0.0  0.06  1.0
  Fe  Fe1  1  0.0  0.0  0.12  1.0

data_LaScFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.04
_cell_angle_alpha   114.07
_cell_angle_beta   114.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScFe2
_chemical_formula_sum   'La1 Sc1 Fe2'
_cell_volume   69.77
_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  0.06  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.06  0.0  0.0  1.0
  Fe  Fe3  1  0.12  0.12  0.12  1.0

La Sc Fe Fe