data_BaNbSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   136.31
_cell_angle_beta   136.31
_cell_angle_gamma   63.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbSn2
_chemical_formula_sum   'Ba1 Nb1 Sn2'
_cell_volume   112.07
_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  0.31  0.63  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.31  0.0  0.63  1.0
  Sn  Sn3  1  0.0  0.0  0.27  1.0

data_BaNbSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   6.2
_cell_angle_alpha   111.84
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbSn2
_chemical_formula_sum   'Ba1 Nb1 Sn2'
_cell_volume   112.07
_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  0.67  0.31  0.67  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.37  0.0  0.67  1.0
  Sn  Sn3  1  0.73  0.0  0.73  1.0

Ba Nb Sn Sn
Ba Nb Sn Sn 0 3 o o o 1 3 o o o 2 3 o o o 
BaNbSn2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaNbSn2 cluster. Ba(1) is bonded in a distorted single-bond geometry to one Sn(1) and one Sn(2) atom. The Ba(1)-Sn(1) bond length is 1.99 Å. The Ba(1)-Sn(2) bond length is 1.58 Å. Nb(1) is bonded in a single-bond geometry to one Sn(2) atom. The Nb(1)-Sn(2) bond length is 1.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 1.58 Å. In the second Sn site, Sn(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Nb(1), and one Sn(1) atom.