data_Li2ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.18
_cell_angle_alpha   107.7
_cell_angle_beta   107.7
_cell_angle_gamma   36.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScFe
_chemical_formula_sum   'Li2 Sc1 Fe1'
_cell_volume   64.91
_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
  Li  Li1  1  0.62  0.0  0.17  1.0
  Li  Li2  1  0.23  0.0  0.97  1.0
  Sc  Sc3  1  0.8  0.0  0.88  1.0
  Fe  Fe0  1  0.23  0.0  0.34  1.0

data_Li2ScFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.71
_cell_length_c   5.18
_cell_angle_alpha   107.7
_cell_angle_beta   90.0
_cell_angle_gamma   108.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScFe
_chemical_formula_sum   'Li2 Sc1 Fe1'
_cell_volume   64.91
_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
  Li  Li0  1  0.0  0.38  0.83  1.0
  Li  Li1  1  0.0  0.77  0.03  1.0
  Sc  Sc2  1  0.0  0.2  0.12  1.0
  Fe  Fe3  1  0.0  0.77  0.66  1.0

Li Li Sc Fe
Li Li Sc Fe 0 1 o o - 0 2 o o - 0 3 o o o 1 3 o o + 1 2 - o o 