data_BaVClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65
_cell_length_b   5.35
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaVClO3
_chemical_formula_sum   'Ba4 V4 Cl4 O12'
_cell_volume   429.92
_cell_formula_units_Z   4
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  0.27  0.01  0.51  1.0
  Ba  Ba1  1  0.38  0.34  0.03  1.0
  Ba  Ba2  1  0.06  0.34  0.74  1.0
  Ba  Ba3  1  0.6  0.01  0.8  1.0
  V  V4  1  0.75  0.34  0.15  1.0
  V  V5  1  0.42  0.34  0.16  1.0
  V  V6  1  0.91  0.01  0.39  1.0
  V  V7  1  0.23  0.01  0.38  1.0
  Cl  Cl8  1  0.13  0.01  0.99  1.0
  Cl  Cl9  1  0.2  0.34  0.22  1.0
  Cl  Cl10  1  0.52  0.34  0.55  1.0
  Cl  Cl11  1  0.46  0.01  0.33  1.0
  O  O12  1  1.0  0.32  0.06  1.0
  O  O13  1  0.33  0.64  0.83  1.0
  O  O14  1  0.32  0.71  0.71  1.0
  O  O15  1  0.33  0.03  0.83  1.0
  O  O16  1  0.15  0.01  0.13  1.0
  O  O17  1  0.5  0.34  0.41  1.0
  O  O18  1  0.66  0.64  0.48  1.0
  O  O19  1  1.0  0.71  0.06  1.0
  O  O20  1  0.32  0.32  0.71  1.0
  O  O21  1  0.83  0.01  0.64  1.0
  O  O22  1  0.83  0.34  0.9  1.0
  O  O23  1  0.66  0.03  0.48  1.0

data_BaVClO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.35
_cell_length_b   7.54
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaVClO3
_chemical_formula_sum   'Ba4 V4 Cl4 O12'
_cell_volume   429.92
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.16  0.47  0.73  1.0
  Ba  Ba1  2  0.16  0.76  0.06  1.0
  V  V2  2  0.16  0.88  0.42  1.0
  V  V3  2  0.16  0.89  0.09  1.0
  Cl  Cl4  2  0.16  0.28  0.2  1.0
  Cl  Cl5  2  0.16  0.95  0.87  1.0
  O  O6  2  0.14  0.79  0.67  1.0
  O  O7  2  0.14  0.44  1.0  1.0
  O  O8  2  0.16  0.14  0.17  1.0
  O  O9  2  0.16  0.63  0.5  1.0
  O  O10  2  0.47  0.21  0.33  1.0
  O  O11  2  0.47  0.56  0.0  1.0

Ba Ba Ba Ba V V V V Cl Cl Cl Cl O O O O O O O O O O O O
BaVO3Cl crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one V(2), one O(2), one O(3), and one Cl(2) atom. The Ba(1)-V(2) bond length is 1.06 Å. The Ba(1)-O(2) bond length is 2.27 Å. The Ba(1)-O(3) bond length is 2.27 Å. The Ba(1)-Cl(2) bond length is 2.43 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(6), and one Cl(1) atom. The Ba(2)-O(1) bond length is 2.53 Å. The Ba(2)-O(3) bond length is 2.84 Å. The Ba(2)-O(5) bond length is 3.21 Å. There is one shorter (2.75 Å) and one longer (3.09 Å) Ba(2)-O(6) bond length. The Ba(2)-Cl(1) bond length is 2.68 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one O(1) and one O(6) atom. The V(1)-O(1) bond length is 2.75 Å. The V(1)-O(6) bond length is 2.07 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one Ba(1), one O(4), and two equivalent Cl(2) atoms. The V(2)-O(4) bond length is 2.07 Å. There is one shorter (2.16 Å) and one longer (2.39 Å) V(2)-Cl(2) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(2), one V(1), and one Cl(1) atom. The O(1)-Cl(1) bond length is 2.22 Å. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ba(1) and one O(2) atom. The O(2)-O(2) bond length is 1.02 Å. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1) and one Ba(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one Cl(1), and one Cl(2) atom. The O(4)-Cl(1) bond length is 1.09 Å. The O(4)-Cl(2) bond length is 1.92 Å. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(2) and one Cl(1) atom. The O(5)-Cl(1) bond length is 2.22 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ba(2) and one V(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Ba(2), one O(1), one O(4), and one O(5) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent V(2), and one O(4) atom.