data_Li2ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   149.4
_cell_angle_beta   136.66
_cell_angle_gamma   53.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScFe
_chemical_formula_sum   'Li2 Sc1 Fe1'
_cell_volume   63.8
_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  0.5  0.0  0.84  1.0
  Li  Li2  1  0.0  0.1  0.23  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.07  1.0

data_Li2ScFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.2
_cell_length_c   5.68
_cell_angle_alpha   111.67
_cell_angle_beta   105.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScFe
_chemical_formula_sum   'Li2 Sc1 Fe1'
_cell_volume   63.8
_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  0.84  0.34  1.0
  Li  Li1  1  0.9  0.13  0.13  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.07  0.07  1.0

Li Li Sc Fe
Li2ScFe crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Sc(1), and one Fe(1) atom. Both Li(1)-Li(1) bond lengths are 3.00 Å. There is one shorter (1.97 Å) and one longer (2.74 Å) Li(1)-Li(2) bond length. There is one shorter (2.26 Å) and one longer (3.58 Å) Li(1)-Sc(1) bond length. The Li(1)-Fe(1) bond length is 2.09 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to two equivalent Li(1) and one Fe(1) atom. The Li(2)-Fe(1) bond length is 0.53 Å. Sc(1) is bonded in a single-bond geometry to two equivalent Li(1) and one Fe(1) atom. The Sc(1)-Fe(1) bond length is 0.37 Å. Fe(1) is bonded in a bent 150 degrees geometry to one Li(1), one Li(2), and one Sc(1) atom.