data_Ba2NbCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.56
_cell_length_b   10.56
_cell_length_c   10.56
_cell_angle_alpha   20.93
_cell_angle_beta   20.93
_cell_angle_gamma   20.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbCl
_chemical_formula_sum   'Ba2 Nb1 Cl1'
_cell_volume   131.47
_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  0.88  1.0
  Ba  Ba1  1  0.0  0.0  0.09  1.0
  Nb  Nb3  1  0.0  0.0  0.48  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ba2NbCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.64
_cell_length_b   3.83
_cell_length_c   10.56
_cell_angle_alpha   90.0
_cell_angle_beta   102.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2NbCl
_chemical_formula_sum   'Ba4 Nb2 Cl2'
_cell_volume   262.95
_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  0.12  1.0
  Ba  Ba1  2  0.0  0.0  0.91  1.0
  Nb  Nb2  2  0.0  0.0  0.52  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Ba Ba Nb Cl
Ba2NbCl crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Nb(1) and one Cl(1) atom. The Ba(1)-Nb(1) bond length is 4.21 Å. The Ba(1)-Cl(1) bond length is 1.24 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Nb(1) and one Cl(1) atom. The Ba(2)-Nb(1) bond length is 4.21 Å. The Ba(2)-Cl(1) bond length is 0.90 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Ba(1); one Ba(2); and six Nb(1,1) atoms to form a mixture of distorted corner and edge-sharing NbBa2Nb6 hexagonal bipyramids. All Nb(1)-Nb(1,1) bond lengths are 3.83 Å. In the second Nb site, Nb(1) is bonded to one Ba(1); one Ba(2); and six Nb(1,1) atoms to form a mixture of distorted corner and edge-sharing NbBa2Nb6 hexagonal bipyramids. The Nb(1)-Ba(1) bond length is 4.21 Å. The Nb(1)-Ba(2) bond length is 4.21 Å. Both Nb(1)-Nb(1) bond lengths are 3.83 Å. Cl(1) is bonded in a linear geometry to one Ba(1) and one Ba(2) atom.