data_ZrV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   7.14
_cell_angle_alpha   109.38
_cell_angle_beta   109.38
_cell_angle_gamma   34.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV
_chemical_formula_sum   'Zr3 V3'
_cell_volume   109.31
_cell_formula_units_Z   3
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  0.14  0.0  0.01  1.0
  Zr  Zr4  1  0.76  0.0  0.35  1.0
  Zr  Zr5  1  0.6  0.0  0.69  1.0
  V  V0  1  0.59  0.0  0.89  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.16  0.0  0.81  1.0

data_ZrV
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.36
_cell_length_c   7.14
_cell_angle_alpha   109.38
_cell_angle_beta   90.0
_cell_angle_gamma   107.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV
_chemical_formula_sum   'Zr3 V3'
_cell_volume   109.31
_cell_formula_units_Z   3
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  0.24  0.65  1.0
  Zr  Zr1  1  0.0  0.4  0.31  1.0
  Zr  Zr2  1  0.0  0.86  0.99  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  V  V4  1  0.0  0.41  0.11  1.0
  V  V5  1  0.0  0.84  0.19  1.0

Zr Zr Zr V V V
ZrV crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a water-like geometry to one Zr(2), one V(2), and one V(3) atom. The Zr(1)-Zr(2) bond length is 3.40 Å. The Zr(1)-V(2) bond length is 0.74 Å. The Zr(1)-V(3) bond length is 1.45 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(2), one V(1), one V(2), and one V(3) atom. The Zr(2)-Zr(3) bond length is 2.82 Å. Both Zr(2)-Zr(2) bond lengths are 3.19 Å. The Zr(2)-V(1) bond length is 3.10 Å. The Zr(2)-V(2) bond length is 3.15 Å. The Zr(2)-V(3) bond length is 3.27 Å. In the third Zr site, Zr(3) is bonded in a single-bond geometry to one Zr(2) and one V(1) atom. The Zr(3)-V(1) bond length is 1.45 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Zr(2) and one Zr(3) atom. In the second V site, V(2) is bonded in a single-bond geometry to one Zr(1) and one Zr(2) atom. In the third V site, V(3) is bonded in a single-bond geometry to one Zr(1) and one Zr(2) atom.