data_Ca2AlV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlV
_chemical_formula_sum   'Ca2 Al1 V1'
_cell_volume   95.19
_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  Ca1  1  0.62  0.62  0.28  1.0
  Ca  Ca2  1  0.62  0.62  0.82  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.55  1.0

data_Ca2AlV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2AlV
_chemical_formula_sum   'Ca4 Al2 V2'
_cell_volume   190.39
_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
  Ca  Ca0  2  0.12  0.5  0.28  1.0
  Ca  Ca1  2  0.12  0.5  0.82  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  V  V3  2  0.0  0.0  0.55  1.0

Ca Ca Al V
Ca2VAl crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 11-coordinate geometry to four equivalent Ca(1), four equivalent V(1), and three equivalent Al(1) atoms. All Ca(1)-Ca(1) bond lengths are 3.23 Å. There are a spread of Ca(1)-V(1) bond distances ranging from 3.00-3.73 Å. There is one shorter (3.10 Å) and two longer (3.48 Å) Ca(1)-Al(1) bond lengths. In the second Ca site, Ca(2) is bonded in a 1-coordinate geometry to four equivalent V(1) and four equivalent Al(1) atoms. There are a spread of Ca(2)-V(1) bond distances ranging from 3.00-3.73 Å. There are a spread of Ca(2)-Al(1) bond distances ranging from 2.41-3.27 Å. V(1) is bonded to four equivalent Ca(1), four equivalent Ca(2), and four equivalent V(1) atoms to form a mixture of distorted corner and face-sharing VCa8V4 cuboctahedra. All V(1)-V(1) bond lengths are 3.23 Å. Al(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1) and four equivalent Ca(2) atoms.