data_BaTaSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77
_cell_length_b   10.77
_cell_length_c   10.77
_cell_angle_alpha   18.21
_cell_angle_beta   18.21
_cell_angle_gamma   18.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaSn2
_chemical_formula_sum   'Ba1 Ta1 Sn2'
_cell_volume   106.58
_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  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.89  1.0
  Sn  Sn1  1  0.0  0.0  0.24  1.0
  Sn  Sn2  1  0.0  0.0  0.53  1.0

data_BaTaSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   3.41
_cell_length_c   10.77
_cell_angle_alpha   90.0
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTaSn2
_chemical_formula_sum   'Ba2 Ta2 Sn4'
_cell_volume   213.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.11  1.0
  Sn  Sn2  2  -0.0  0.0  0.76  1.0
  Sn  Sn3  2  0.0  0.0  0.47  1.0

Ba Ta Sn Sn
Ba Ta Sn Sn 0 1 o o - 0 2 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
BaTaSn2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a distorted single-bond geometry to one Ta(1) and one Sn(1) atom. The Ba(1)-Ta(1) bond length is 1.22 Å. The Ba(1)-Sn(1) bond length is 2.59 Å. Ta(1) is bonded in a single-bond geometry to one Ba(1) and one Sn(2) atom. The Ta(1)-Sn(2) bond length is 3.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a single-bond geometry to one Ba(1) and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 3.15 Å. In the second Sn site, Sn(2) is bonded to one Ta(1), one Sn(1), and six equivalent Sn(2) atoms to form a mixture of distorted edge and corner-sharing SnTaSn7 hexagonal bipyramids. All Sn(2)-Sn(2) bond lengths are 3.41 Å.