data_Li2ScAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   5.0
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   93.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScAl
_chemical_formula_sum   'Li2 Sc1 Al1'
_cell_volume   77.39
_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  0.27  0.5  0.2  1.0
  Li  Li2  1  0.44  0.5  0.97  1.0
  Sc  Sc3  1  0.35  0.0  0.58  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Li2ScAl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.0
_cell_length_b   5.0
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   93.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2ScAl
_chemical_formula_sum   'Li2 Sc1 Al1'
_cell_volume   77.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.27  0.5  0.2  1.0
  Li  Li1  1  0.44  0.5  0.97  1.0
  Sc  Sc2  1  0.35  0.0  0.58  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Li Li Sc Al
Li2ScAl crystallizes in the monoclinic Pm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Li(2), two equivalent Sc(1), and two equivalent Al(1) atoms. The Li(1)-Li(2) bond length is 1.32 Å. Both Li(1)-Sc(1) bond lengths are 3.20 Å. Both Li(1)-Al(1) bond lengths are 2.80 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(1), two equivalent Sc(1), and four equivalent Al(1) atoms. Both Li(2)-Sc(1) bond lengths are 3.20 Å. There are two shorter (2.83 Å) and two longer (3.01 Å) Li(2)-Al(1) bond lengths. Sc(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), two equivalent Li(2), two equivalent Sc(1), and three equivalent Al(1) atoms. Both Sc(1)-Sc(1) bond lengths are 3.00 Å. There are a spread of Sc(1)-Al(1) bond distances ranging from 2.45-3.15 Å. Al(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and three equivalent Sc(1) atoms.