data_LiMgSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   131.85
_cell_angle_beta   131.85
_cell_angle_gamma   70.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgSc2
_chemical_formula_sum   'Li1 Mg1 Sc2'
_cell_volume   90.67
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.25  0.0  0.25  1.0
  Sc  Sc2  1  0.0  0.0  0.5  1.0
  Sc  Sc3  1  0.0  0.25  0.25  1.0

data_LiMgSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.5
_cell_angle_alpha   114.08
_cell_angle_beta   114.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgSc2
_chemical_formula_sum   'Li1 Mg1 Sc2'
_cell_volume   90.67
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.25  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.25  0.0  1.0
  Sc  Sc3  1  0.5  0.5  0.5  1.0

Li Mg Sc Sc
LiMgSc2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiMgSc2 cluster. Li(1) is bonded in an L-shaped geometry to one Mg(1), one Sc(1), and one Sc(2) atom. The Li(1)-Mg(1) bond length is 1.11 Å. The Li(1)-Sc(1) bond length is 2.77 Å. The Li(1)-Sc(2) bond length is 1.11 Å. Mg(1) is bonded in a single-bond geometry to one Li(1) atom. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Li(1) atom. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Li(1) atom.