data_AlTlGaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTlGaSn
_chemical_formula_sum   'Al1 Tl1 Ga1 Sn1'
_cell_volume   97.4
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.83  0.83  0.83  1.0
  Ga  Ga1  1  0.48  0.48  0.48  1.0
  Sn  Sn2  1  0.65  0.65  0.65  1.0

data_AlTlGaSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlTlGaSn
_chemical_formula_sum   'Al3 Tl3 Ga3 Sn3'
_cell_volume   292.21
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.17  1.0
  Ga  Ga2  3  0.0  0.0  0.52  1.0
  Sn  Sn3  3  0.0  0.0  0.35  1.0

Al Tl Ga Sn
Al Tl Ga Sn 0 1 - - - 1 3 o o o 2 3 o o o 
TlGaAlSn crystallizes in the trigonal R3m space group. Tl(1) is bonded to three equivalent Ga(1), one Al(1), and one Sn(1) atom to form distorted TlAlGa3Sn trigonal bipyramids that share corners with six equivalent Tl(1)AlGa3Sn trigonal bipyramids,  a cornercorner with one Ga(1)Tl3Sn trigonal pyramid, corners with three equivalent Al(1)TlSn3 trigonal pyramids, and edges with three equivalent Sn(1)Al3TlGa trigonal bipyramids. All Tl(1)-Ga(1) bond lengths are 2.99 Å. The Tl(1)-Al(1) bond length is 2.20 Å. The Tl(1)-Sn(1) bond length is 2.20 Å. Ga(1) is bonded to three equivalent Tl(1) and one Sn(1) atom to form GaTl3Sn trigonal pyramids that share  a cornercorner with one Tl(1)AlGa3Sn trigonal bipyramid, corners with three equivalent Sn(1)Al3TlGa trigonal bipyramids, corners with six equivalent Ga(1)Tl3Sn trigonal pyramids, and edges with three equivalent Al(1)TlSn3 trigonal pyramids. The Ga(1)-Sn(1) bond length is 2.20 Å. Al(1) is bonded to one Tl(1) and three equivalent Sn(1) atoms to form AlTlSn3 trigonal pyramids that share  a cornercorner with one Sn(1)Al3TlGa trigonal bipyramid, corners with three equivalent Tl(1)AlGa3Sn trigonal bipyramids, corners with six equivalent Al(1)TlSn3 trigonal pyramids, and edges with three equivalent Ga(1)Tl3Sn trigonal pyramids. All Al(1)-Sn(1) bond lengths are 2.99 Å. Sn(1) is bonded to one Tl(1), one Ga(1), and three equivalent Al(1) atoms to form distorted SnAl3TlGa trigonal bipyramids that share corners with six equivalent Sn(1)Al3TlGa trigonal bipyramids,  a cornercorner with one Al(1)TlSn3 trigonal pyramid, corners with three equivalent Ga(1)Tl3Sn trigonal pyramids, and edges with three equivalent Tl(1)AlGa3Sn trigonal bipyramids.