data_Ba2VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   131.92
_cell_angle_beta   111.13
_cell_angle_gamma   88.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VCl
_chemical_formula_sum   'Ba2 V1 Cl1'
_cell_volume   155.9
_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  0.52  0.0  0.0  1.0
  Ba  Ba1  1  0.0  0.49  0.43  1.0
  V  V3  1  0.0  0.0  0.43  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ba2VCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   68.87
_cell_angle_beta   65.96
_cell_angle_gamma   65.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2VCl
_chemical_formula_sum   'Ba2 V1 Cl1'
_cell_volume   155.9
_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  0.43  0.0  0.07  1.0
  Ba  Ba1  1  0.49  0.52  1.0  1.0
  V  V2  1  0.43  0.0  0.57  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ba Ba V Cl
Ba2VCl crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 2-coordinate geometry to two equivalent V(1) and two equivalent Cl(1) atoms. There is one shorter (3.19 Å) and one longer (3.82 Å) Ba(1)-V(1) bond length. There is one shorter (2.99 Å) and one longer (3.19 Å) Ba(1)-Cl(1) bond length. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to two equivalent V(1) and two equivalent Cl(1) atoms. There is one shorter (3.07 Å) and one longer (3.11 Å) Ba(2)-V(1) bond length. There is one shorter (2.35 Å) and one longer (2.74 Å) Ba(2)-Cl(1) bond length. V(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Cl(1) atom. The V(1)-Cl(1) bond length is 2.66 Å. Cl(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one V(1) atom.