data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2O4
_chemical_formula_sum   'Ca2 V4 O8'
_cell_volume   177.37
_cell_formula_units_Z   2
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
  Ca  Ca1  1  0.23  0.23  0.23  1.0
  V  V2  1  0.57  0.57  0.57  1.0
  V  V3  1  0.57  0.34  0.34  1.0
  V  V4  1  0.34  0.57  0.34  1.0
  V  V5  1  0.34  0.34  0.57  1.0
  O  O6  1  0.5  0.42  0.42  1.0
  O  O7  1  0.42  0.5  0.42  1.0
  O  O8  1  0.42  0.42  0.5  1.0
  O  O9  1  0.65  0.65  0.65  1.0
  O  O10  1  0.73  0.73  0.65  1.0
  O  O11  1  0.73  0.65  0.73  1.0
  O  O12  1  0.5  0.5  0.5  1.0
  O  O13  1  0.65  0.73  0.73  1.0

data_CaV2O4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   15.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaV2O4
_chemical_formula_sum   'Ca6 V12 O24'
_cell_volume   532.1
_cell_formula_units_Z   6
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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.77  1.0
  V  V2  9  0.08  0.15  0.58  1.0
  V  V3  3  0.0  0.0  0.43  1.0
  O  O4  9  0.03  0.06  0.55  1.0
  O  O5  9  0.06  0.03  0.3  1.0
  O  O6  3  0.0  0.0  0.35  1.0
  O  O7  3  0.0  0.0  0.5  1.0

Ca Ca V V V V O O O O O O O O
CaV2O4 crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(2) atoms. All Ca(1)-V(2) bond lengths are 3.12 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent V(1) and six equivalent V(2) atoms. All Ca(2)-V(1) bond lengths are 3.65 Å. There are three shorter (3.07 Å) and three longer (3.56 Å) Ca(2)-V(2) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded in a linear geometry to three equivalent Ca(2), one O(2), and one O(4) atom. The V(1)-O(2) bond length is 1.11 Å. The V(1)-O(4) bond length is 1.11 Å. In the second V site, V(2) is bonded in a single-bond geometry to one Ca(1), two equivalent Ca(2), and one O(1) atom. The V(2)-O(1) bond length is 0.64 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one V(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) and three equivalent O(3) atoms. All O(2)-O(3) bond lengths are 0.94 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(3) atoms. Both O(3)-O(3) bond lengths are 0.54 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one V(1) atom.