data_BaNbSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   3.27
_cell_angle_alpha   94.12
_cell_angle_beta   94.12
_cell_angle_gamma   107.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbSn2
_chemical_formula_sum   'Ba1 Nb1 Sn2'
_cell_volume   107.07
_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  0.48  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.54  0.63  0.62  1.0
  Sn  Sn3  1  0.54  0.37  0.62  1.0

data_BaNbSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   107.38
_cell_angle_beta   94.12
_cell_angle_gamma   94.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbSn2
_chemical_formula_sum   'Ba1 Nb1 Sn2'
_cell_volume   107.07
_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  0.48  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.62  0.54  0.37  1.0
  Sn  Sn3  1  0.62  0.54  0.63  1.0

Ba Nb Sn Sn
BaNbSn2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Sn(1), and two equivalent Sn(2) atoms. There is one shorter (2.83 Å) and one longer (3.05 Å) Ba(1)-Nb(1) bond length. There is one shorter (2.55 Å) and one longer (3.16 Å) Ba(1)-Sn(1) bond length. There is one shorter (2.52 Å) and one longer (2.79 Å) Ba(1)-Sn(2) bond length. Nb(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Sn(1) atom. The Nb(1)-Sn(1) bond length is 3.02 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nb(1), and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 1.54 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Sn(1) atom.