data_Li3CaV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CaV
_chemical_formula_sum   'Li3 Ca1 V1'
_cell_volume   129.52
_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
  Li  Li1  1  0.53  0.0  0.53  1.0
  Li  Li2  1  0.53  0.53  0.0  1.0
  Li  Li3  1  0.0  0.53  0.53  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  V  V4  1  0.53  0.53  0.53  1.0

data_Li3CaV
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li3CaV
_chemical_formula_sum   'Li9 Ca3 V3'
_cell_volume   388.55
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Li  Li0  9  0.18  0.35  0.35  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  V  V2  3  0.0  0.0  0.53  1.0

Li Li Li Ca V
Li Li Li Ca V 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o 3 4 - - - 
Li3CaV is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a linear geometry to three equivalent Ca(1) and two equivalent V(1) atoms. There is one shorter (3.36 Å) and two longer (3.58 Å) Li(1)-Ca(1) bond lengths. There is one shorter (2.38 Å) and one longer (2.68 Å) Li(1)-V(1) bond length. Ca(1) is bonded to nine equivalent Li(1) atoms to form distorted CaLi9 cuboctahedra that share corners with six equivalent Ca(1)Li9 cuboctahedra, edges with six equivalent Ca(1)Li9 cuboctahedra, edges with three equivalent V(1)Li6 octahedra, and faces with four equivalent V(1)Li6 octahedra. V(1) is bonded to six equivalent Li(1) atoms to form VLi6 octahedra that share corners with six equivalent V(1)Li6 octahedra, edges with three equivalent Ca(1)Li9 cuboctahedra, and faces with four equivalent Ca(1)Li9 cuboctahedra. The corner-sharing octahedra are not tilted.