data_BaTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.99
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   91.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiV2
_chemical_formula_sum   'Ba1 Ti1 V2'
_cell_volume   91.89
_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  0.92  0.0  0.49  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.66  0.99  1.0  1.0
  V  V3  1  0.48  0.99  0.98  1.0

data_BaTiV2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.3
_cell_length_b   3.99
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   91.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaTiV2
_chemical_formula_sum   'Ba1 Ti1 V2'
_cell_volume   91.89
_cell_formula_units_Z   1
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  1  0.92  0.0  0.49  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.48  0.0  0.98  1.0
  V  V3  1  0.66  0.0  1.0  1.0

Ba Ti V V
Ba Ti V V 0 3 o - - 0 3 o - o 0 3 + - - 0 3 + - o 0 2 o - - 0 2 o - o 0 0 + o o 0 0 o + o 0 1 + o o 0 1 + o + 1 2 - - - 2 3 o o o 
BaTiV2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent Ba(1), two equivalent Ti(1), two equivalent V(1), and two equivalent V(2) atoms. There are two shorter (3.30 Å) and two longer (3.99 Å) Ba(1)-Ba(1) bond lengths. There is one shorter (3.44 Å) and one longer (3.56 Å) Ba(1)-Ti(1) bond length. There is one shorter (3.52 Å) and one longer (3.67 Å) Ba(1)-V(1) bond length. There is one shorter (3.76 Å) and one longer (3.86 Å) Ba(1)-V(2) bond length. Ti(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one V(1), and one V(2) atom. The Ti(1)-V(1) bond length is 1.13 Å. The Ti(1)-V(2) bond length is 1.58 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted linear geometry to two equivalent Ba(1), one Ti(1), and one V(2) atom. The V(1)-V(2) bond length is 0.61 Å. In the second V site, V(2) is bonded in a linear geometry to two equivalent Ba(1), one Ti(1), and one V(1) atom.