data_GaSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSn3
_chemical_formula_sum   'Ga2 Sn6'
_cell_volume   211.08
_cell_formula_units_Z   2
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  Ga0  1  0.98  0.98  0.98  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.49  0.0  0.98  1.0
  Sn  Sn3  1  0.47  0.0  0.98  1.0
  Sn  Sn4  1  0.98  0.49  0.0  1.0
  Sn  Sn5  1  0.98  0.47  0.0  1.0
  Sn  Sn6  1  0.0  0.98  0.47  1.0
  Sn  Sn7  1  0.0  0.98  0.49  1.0

data_GaSn3
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.42
_cell_length_b   8.42
_cell_length_c   10.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   GaSn3
_chemical_formula_sum   'Ga6 Sn18'
_cell_volume   633.24
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.98  1.0
  Sn  Sn2  9  -0.0  0.51  0.49  1.0
  Sn  Sn3  9  0.16  0.81  0.81  1.0

Ga Ga Sn Sn Sn Sn Sn Sn
Ga Ga Sn Sn Sn Sn Sn Sn 0 1 + + + 2 3 o o o 4 5 o o o 6 7 o o o 
GaSn3 crystallizes in the trigonal R3 space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a single-bond geometry to one Ga(2) and three equivalent Sn(1) atoms. The Ga(1)-Ga(2) bond length is 0.24 Å. All Ga(1)-Sn(1) bond lengths are 2.91 Å. In the second Ga site, Ga(2) is bonded in a single-bond geometry to one Ga(1) and three equivalent Sn(2) atoms. All Ga(2)-Sn(2) bond lengths are 2.78 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a linear geometry to one Ga(1) and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 0.14 Å. In the second Sn site, Sn(2) is bonded in a linear geometry to one Ga(2) and one Sn(1) atom.