data_LiTlGaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlGaSn
_chemical_formula_sum   'Li1 Tl1 Ga1 Sn1'
_cell_volume   96.74
_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
  Tl  Tl3  1  0.47  0.47  0.47  1.0
  Ga  Ga0  1  0.82  0.82  0.82  1.0
  Sn  Sn2  1  0.64  0.64  0.64  1.0

data_LiTlGaSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiTlGaSn
_chemical_formula_sum   'Li3 Tl3 Ga3 Sn3'
_cell_volume   290.22
_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  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.53  1.0
  Ga  Ga2  3  0.0  0.0  0.18  1.0
  Sn  Sn3  3  0.0  0.0  0.36  1.0

Li Tl Ga Sn
Li Tl Ga Sn 0 2 - - - 1 3 o o o 2 3 o o o 
LiTlGaSn crystallizes in the trigonal R3m space group. Li(1) is bonded in a 4-coordinate geometry to one Ga(1) and three equivalent Sn(1) atoms. The Li(1)-Ga(1) bond length is 2.25 Å. All Li(1)-Sn(1) bond lengths are 2.99 Å. Tl(1) is bonded in a distorted single-bond geometry to three equivalent Ga(1) and one Sn(1) atom. All Tl(1)-Ga(1) bond lengths are 2.99 Å. The Tl(1)-Sn(1) bond length is 2.25 Å. Ga(1) is bonded to one Li(1), three equivalent Tl(1), and one Sn(1) atom to form distorted GaLiTl3Sn trigonal bipyramids that share corners with six equivalent Ga(1)LiTl3Sn trigonal bipyramids and edges with three equivalent Sn(1)Li3TlGa trigonal bipyramids. The Ga(1)-Sn(1) bond length is 2.25 Å. Sn(1) is bonded to three equivalent Li(1), one Tl(1), and one Ga(1) atom to form SnLi3TlGa trigonal bipyramids that share corners with six equivalent Sn(1)Li3TlGa trigonal bipyramids and edges with three equivalent Ga(1)LiTl3Sn trigonal bipyramids.