data_GaSn2Cl
_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   GaSn2Cl
_chemical_formula_sum   'Ga1 Sn2 Cl1'
_cell_volume   97.36
_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
  Ga  Ga1  1  0.83  0.83  0.83  1.0
  Sn  Sn2  1  0.65  0.65  0.65  1.0
  Sn  Sn3  1  0.48  0.48  0.48  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_GaSn2Cl
_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   GaSn2Cl
_chemical_formula_sum   'Ga3 Sn6 Cl3'
_cell_volume   292.09
_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
  Ga  Ga0  3  0.0  0.0  0.17  1.0
  Sn  Sn1  3  0.0  0.0  0.35  1.0
  Sn  Sn2  3  0.0  0.0  0.52  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ga Sn Sn Cl
Ga Sn Sn Cl 0 1 o o o 0 3 + + + 1 2 o o o 
GaSn2Cl crystallizes in the trigonal R3m space group. Ga(1) is bonded in a 2-coordinate geometry to one Sn(1), three equivalent Sn(2), and one Cl(1) atom. The Ga(1)-Sn(1) bond length is 2.20 Å. All Ga(1)-Sn(2) bond lengths are 2.99 Å. The Ga(1)-Cl(1) bond length is 2.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Ga(1), one Sn(2), and three equivalent Cl(1) atoms to form distorted SnGaSnCl3 trigonal bipyramids that share corners with six equivalent Sn(1)GaSnCl3 trigonal bipyramids,  a cornercorner with one Cl(1)GaSn3 trigonal pyramid, and corners with three equivalent Sn(2)Ga3Sn trigonal pyramids. The Sn(1)-Sn(2) bond length is 2.20 Å. All Sn(1)-Cl(1) bond lengths are 2.99 Å. In the second Sn site, Sn(2) is bonded to three equivalent Ga(1) and one Sn(1) atom to form SnGa3Sn trigonal pyramids that share corners with three equivalent Sn(1)GaSnCl3 trigonal bipyramids, corners with six equivalent Sn(2)Ga3Sn trigonal pyramids, and edges with three equivalent Cl(1)GaSn3 trigonal pyramids. Cl(1) is bonded to one Ga(1) and three equivalent Sn(1) atoms to form distorted ClGaSn3 trigonal pyramids that share  a cornercorner with one Sn(1)GaSnCl3 trigonal bipyramid, corners with six equivalent Cl(1)GaSn3 trigonal pyramids, and edges with three equivalent Sn(2)Ga3Sn trigonal pyramids.