data_LiSc2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Fe
_chemical_formula_sum   'Li1 Sc2 Fe1'
_cell_volume   67.54
_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  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.27  0.0  0.64  1.0
  Sc  Sc3  1  0.0  0.27  0.64  1.0
  Fe  Fe0  1  0.27  0.27  0.0  1.0

data_LiSc2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSc2Fe
_chemical_formula_sum   'Li2 Sc4 Fe2'
_cell_volume   135.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  4  0.14  0.14  0.64  1.0
  Fe  Fe2  2  0.27  0.0  -0.0  1.0

Li Sc Sc Fe
Li Sc Sc Fe 0 1 o o - 0 2 o o - 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o + 
LiSc2Fe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiSc2Fe clusters. Li(1) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one Fe(1) atom. Both Li(1)-Sc(1) bond lengths are 1.71 Å. The Li(1)-Fe(1) bond length is 1.74 Å. Sc(1) is bonded in a 2-coordinate geometry to one Li(1) and one Fe(1) atom. The Sc(1)-Fe(1) bond length is 1.71 Å. Fe(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Sc(1) atoms.