data_LiSc2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Ga
_chemical_formula_sum   'Li1 Sc2 Ga1'
_cell_volume   81.26
_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  0.77  1.0
  Sc  Sc2  1  0.58  0.58  0.13  1.0
  Sc  Sc3  1  0.0  0.0  0.32  1.0
  Ga  Ga0  1  0.58  0.58  0.25  1.0

data_LiSc2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   8.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSc2Ga
_chemical_formula_sum   'Li2 Sc4 Ga2'
_cell_volume   162.53
_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  0.77  1.0
  Sc  Sc1  2  0.0  0.0  0.32  1.0
  Sc  Sc2  2  0.08  0.5  0.13  1.0
  Ga  Ga3  2  0.08  0.5  0.25  1.0

Li Sc Sc Ga
Li Sc Sc Ga 0 1 - - + 0 1 - o + 0 1 o - + 0 0 + o o 0 0 o + o 0 2 o o o 1 3 o o o 1 2 + + o 2 3 - - o 2 3 - o o 2 3 o - o 
LiSc2Ga crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent Li(1), one Sc(2), and three equivalent Sc(1) atoms. All Li(1)-Li(1) bond lengths are 3.15 Å. The Li(1)-Sc(2) bond length is 3.65 Å. There is one shorter (3.51 Å) and two longer (3.71 Å) Li(1)-Sc(1) bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to three equivalent Li(1) and one Ga(1) atom. The Sc(1)-Ga(1) bond length is 1.03 Å. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Li(1) and four equivalent Ga(1) atoms. There are a spread of Sc(2)-Ga(1) bond distances ranging from 1.97-2.62 Å. Ga(1) is bonded in a distorted single-bond geometry to one Sc(1) and four equivalent Sc(2) atoms.