data_CaZr2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   147.95
_cell_angle_beta   124.02
_cell_angle_gamma   65.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2V
_chemical_formula_sum   'Ca1 Zr2 V1'
_cell_volume   93.35
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.65  0.0  0.96  1.0
  Zr  Zr3  1  0.0  0.81  0.06  1.0
  V  V1  1  0.0  0.0  0.02  1.0

data_CaZr2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.62
_cell_length_c   5.99
_cell_angle_alpha   117.99
_cell_angle_beta   106.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2V
_chemical_formula_sum   'Ca1 Zr2 V1'
_cell_volume   93.35
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.69  0.04  0.69  1.0
  Zr  Zr2  1  0.94  0.75  0.75  1.0
  V  V3  1  0.98  0.98  0.98  1.0

Ca Zr Zr V
CaZr2V crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaZr2V cluster. Ca(1) is bonded in a single-bond geometry to one V(1) atom. The Ca(1)-V(1) bond length is 0.14 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one V(1) atom. The Zr(1)-V(1) bond length is 1.90 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one V(1) atom. The Zr(2)-V(1) bond length is 1.32 Å. V(1) is bonded in a distorted single-bond geometry to one Ca(1), one Zr(1), and one Zr(2) atom.