data_Li3MgSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3MgSc
_chemical_formula_sum   'Li3 Mg1 Sc1'
_cell_volume   116.04
_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  Li2  1  0.0  0.44  0.0  1.0
  Li  Li3  1  0.0  0.0  0.44  1.0
  Li  Li4  1  0.44  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sc  Sc0  1  0.44  0.44  0.44  1.0

data_Li3MgSc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3MgSc
_chemical_formula_sum   'Li9 Mg3 Sc3'
_cell_volume   348.12
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.19  0.37  0.81  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.44  1.0

Li Li Li Mg Sc
Li3MgSc crystallizes in the trigonal R3m space group. Li(1) is bonded in a 1-coordinate geometry to two equivalent Mg(1) and three equivalent Sc(1) atoms. There is one shorter (2.14 Å) and one longer (2.74 Å) Li(1)-Mg(1) bond length. There is one shorter (3.03 Å) and two longer (3.47 Å) Li(1)-Sc(1) bond lengths. Mg(1) is bonded to six equivalent Li(1) atoms to form corner-sharing MgLi6 octahedra. The corner-sharing octahedra are not tilted. Sc(1) is bonded in a 9-coordinate geometry to nine equivalent Li(1) atoms.