data_CaAl2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   131.82
_cell_angle_beta   130.15
_cell_angle_gamma   71.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2V
_chemical_formula_sum   'Ca1 Al2 V1'
_cell_volume   76.36
_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  Ca2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.1  0.0  0.11  1.0
  Al  Al1  1  0.0  0.17  0.07  1.0
  V  V3  1  0.0  0.0  0.18  1.0

data_CaAl2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.35
_cell_length_c   5.16
_cell_angle_alpha   114.93
_cell_angle_beta   114.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2V
_chemical_formula_sum   'Ca1 Al2 V1'
_cell_volume   76.36
_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
  Al  Al1  1  0.0  0.11  0.0  1.0
  Al  Al2  1  0.83  0.9  0.9  1.0
  V  V3  1  0.0  0.18  0.18  1.0

Ca Al Al V
Ca Al Al V 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o o o 
CaVAl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaVAl2 cluster. Ca(1) is bonded in a 2-coordinate geometry to one V(1), one Al(1), and one Al(2) atom. The Ca(1)-V(1) bond length is 0.90 Å. The Ca(1)-Al(1) bond length is 0.46 Å. The Ca(1)-Al(2) bond length is 0.71 Å. V(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Al(1) atom. The V(1)-Al(1) bond length is 0.81 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Ca(1) and one V(1) atom. In the second Al site, Al(2) is bonded in a single-bond geometry to one Ca(1) atom.