data_KZrV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrV2
_chemical_formula_sum   'K1 Zr1 V2'
_cell_volume   96.14
_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
  K  K0  1  0.0  0.0  0.43  1.0
  Zr  Zr3  1  0.58  0.58  0.85  1.0
  V  V1  1  0.58  0.58  0.98  1.0
  V  V2  1  0.0  0.0  0.1  1.0

data_KZrV2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZrV2
_chemical_formula_sum   'K2 Zr2 V4'
_cell_volume   192.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  K  K0  2  0.0  0.0  0.43  1.0
  Zr  Zr1  2  0.08  0.5  0.85  1.0
  V  V2  2  0.0  0.0  0.1  1.0
  V  V3  2  0.08  0.5  0.98  1.0

K Zr V V
K Zr V V 0 0 + o o 0 0 o + o 0 3 o o o 1 2 o o o 2 3 + + + 2 3 + o + 2 3 o + + 2 3 o o + 
KZrV2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KZrV2 clusters. K(1) is bonded in a distorted single-bond geometry to one V(2) atom. The K(1)-V(2) bond length is 3.11 Å. Zr(1) is bonded in a single-bond geometry to one V(1) atom. The Zr(1)-V(1) bond length is 1.16 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one Zr(1) and one V(2) atom. The V(1)-V(2) bond length is 2.23 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to one K(1) and one V(1) atom.