data_Ba2GaSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   134.34
_cell_angle_beta   134.34
_cell_angle_gamma   66.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaSn
_chemical_formula_sum   'Ba2 Ga1 Sn1'
_cell_volume   142.57
_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
  Ba  Ba0  1  0.0  0.0  0.49  1.0
  Ba  Ba1  1  0.0  0.55  0.75  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.55  0.0  0.75  1.0

data_Ba2GaSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   6.57
_cell_angle_alpha   112.83
_cell_angle_beta   112.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GaSn
_chemical_formula_sum   'Ba2 Ga1 Sn1'
_cell_volume   142.57
_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
  Ba  Ba0  1  0.2  0.75  0.2  1.0
  Ba  Ba1  1  0.49  0.49  0.49  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.75  0.2  0.2  1.0

Ba Ba Ga Sn
Ba Ba Ga Sn 0 1 o o o 0 3 o o o 0 2 o o o 1 2 o + + 2 3 - o - 
Ba2GaSn crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ga(1), and two equivalent Sn(1) atoms. The Ba(1)-Ba(2) bond length is 2.71 Å. There is one shorter (3.22 Å) and one longer (3.35 Å) Ba(1)-Ga(1) bond length. There is one shorter (2.71 Å) and one longer (3.53 Å) Ba(1)-Sn(1) bond length. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(1) and two equivalent Ga(1) atoms. There is one shorter (2.16 Å) and one longer (3.50 Å) Ba(2)-Ga(1) bond length. Ga(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Sn(1) atom. The Ga(1)-Sn(1) bond length is 2.16 Å. Sn(1) is bonded in a distorted linear geometry to two equivalent Ba(1) and one Ga(1) atom.