data_ZrTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiV2
_chemical_formula_sum   'Zr1 Ti1 V2'
_cell_volume   66.18
_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
  Zr  Zr3  1  0.0  0.0  0.43  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.65  0.0  0.06  1.0
  V  V2  1  0.65  0.0  0.81  1.0

data_ZrTiV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiV2
_chemical_formula_sum   'Zr1 Ti1 V2'
_cell_volume   66.18
_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
  Zr  Zr0  1  0.0  0.0  0.43  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.65  0.0  0.06  1.0
  V  V3  1  0.65  0.0  0.81  1.0

Zr Ti V V
Zr Ti V V 0 0 + + o 0 0 o + o 0 0 + o o 1 2 - o o 1 3 - o - 2 3 o o - 
ZrTiV2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 10-coordinate geometry to six equivalent Zr(1), two equivalent V(1), and two equivalent V(2) atoms. There are four shorter (2.80 Å) and two longer (3.29 Å) Zr(1)-Zr(1) bond lengths. There is one shorter (3.46 Å) and one longer (3.78 Å) Zr(1)-V(1) bond length. There is one shorter (3.46 Å) and one longer (3.78 Å) Zr(1)-V(2) bond length. Ti(1) is bonded in a 1-coordinate geometry to one V(2) and two equivalent V(1) atoms. The Ti(1)-V(2) bond length is 1.98 Å. There is one shorter (1.12 Å) and one longer (1.89 Å) Ti(1)-V(1) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) and two equivalent Ti(1) atoms. In the second V site, V(2) is bonded in a distorted single-bond geometry to two equivalent Zr(1) and one Ti(1) atom.