data_VCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.87
_cell_angle_alpha   103.08
_cell_angle_beta   103.08
_cell_angle_gamma   84.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrO4
_chemical_formula_sum   'V4 Cr4 O16'
_cell_volume   285.4
_cell_formula_units_Z   4
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
  V  V20  1  0.92  0.22  0.0  1.0
  V  V21  1  0.92  0.78  0.0  1.0
  V  V22  1  0.85  0.0  0.6  1.0
  V  V23  1  0.89  0.0  0.94  1.0
  Cr  Cr0  1  0.54  0.0  0.94  1.0
  Cr  Cr1  1  0.87  0.85  0.27  1.0
  Cr  Cr2  1  0.87  0.15  0.27  1.0
  Cr  Cr3  1  0.2  0.0  0.61  1.0
  O  O4  1  0.1  0.31  0.75  1.0
  O  O5  1  0.1  0.69  0.75  1.0
  O  O6  1  0.71  0.0  0.9  1.0
  O  O7  1  0.04  0.08  0.32  1.0
  O  O8  1  0.04  0.92  0.32  1.0
  O  O9  1  0.51  0.0  0.01  1.0
  O  O10  1  0.59  0.42  0.1  1.0
  O  O11  1  0.59  0.58  0.1  1.0
  O  O12  1  0.15  0.42  0.44  1.0
  O  O13  1  0.15  0.58  0.44  1.0
  O  O14  1  0.23  0.0  0.54  1.0
  O  O15  1  0.7  0.08  0.23  1.0
  O  O16  1  0.7  0.92  0.23  1.0
  O  O17  1  0.03  0.0  0.64  1.0
  O  O18  1  0.63  0.31  0.79  1.0
  O  O19  1  0.63  0.69  0.79  1.0

data_VCrO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.87
_cell_angle_alpha   76.92
_cell_angle_beta   76.92
_cell_angle_gamma   84.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrO4
_chemical_formula_sum   'V4 Cr4 O16'
_cell_volume   285.4
_cell_formula_units_Z   4
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
  V  V0  1  0.08  0.22  0.0  1.0
  V  V1  1  0.08  0.78  0.0  1.0
  V  V2  1  0.11  0.0  0.94  1.0
  V  V3  1  0.15  0.0  0.6  1.0
  Cr  Cr4  1  0.13  0.15  0.27  1.0
  Cr  Cr5  1  0.13  0.85  0.27  1.0
  Cr  Cr6  1  0.46  0.0  0.94  1.0
  Cr  Cr7  1  0.8  0.0  0.61  1.0
  O  O8  1  0.29  0.0  0.9  1.0
  O  O9  1  0.3  0.08  0.23  1.0
  O  O10  1  0.3  0.92  0.23  1.0
  O  O11  1  0.37  0.31  0.79  1.0
  O  O12  1  0.37  0.69  0.79  1.0
  O  O13  1  0.41  0.42  0.1  1.0
  O  O14  1  0.41  0.58  0.1  1.0
  O  O15  1  0.49  0.0  0.01  1.0
  O  O16  1  0.77  0.0  0.54  1.0
  O  O17  1  0.85  0.42  0.44  1.0
  O  O18  1  0.85  0.58  0.44  1.0
  O  O19  1  0.9  0.31  0.75  1.0
  O  O20  1  0.9  0.69  0.75  1.0
  O  O21  1  0.96  0.08  0.32  1.0
  O  O22  1  0.96  0.92  0.32  1.0
  O  O23  1  0.97  0.0  0.64  1.0

V V V V Cr Cr Cr Cr O O O O O O O O O O O O O O O O
CrVO4 is alpha carbon monoxide-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CrO4 cluster and one V4Cr3O12 cluster. In the CrO4 cluster, Cr(3) is bonded in a distorted bent 120 degrees geometry to one O(12), one O(4), and one O(9) atom. The Cr(3)-O(12) bond length is 1.21 Å. The Cr(3)-O(4) bond length is 1.18 Å. The Cr(3)-O(9) bond length is 2.62 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to one Cr(3) atom. In the second O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cr(3) and one O(10) atom. The O(9)-O(10) bond length is 0.99 Å. In the third O site, O(10) is bonded in a distorted single-bond geometry to one O(9) atom. In the fourth O site, O(12) is bonded in a distorted single-bond geometry to one Cr(3) atom. In the V4Cr3O12 cluster, there are four inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to one V(4), one O(1), one O(15), and one O(7) atom. The V(1)-V(4) bond length is 1.46 Å. The V(1)-O(1) bond length is 2.50 Å. The V(1)-O(15) bond length is 2.19 Å. The V(1)-O(7) bond length is 2.59 Å. In the second V site, V(2) is bonded in a 2-coordinate geometry to one O(16) and one O(2) atom. The V(2)-O(16) bond length is 2.12 Å. The V(2)-O(2) bond length is 2.26 Å. In the third V site, V(3) is bonded in a single-bond geometry to one O(14) and one O(15) atom. The V(3)-O(14) bond length is 1.18 Å. The V(3)-O(15) bond length is 2.63 Å. In the fourth V site, V(4) is bonded in a single-bond geometry to one V(1) and one O(3) atom. The V(4)-O(3) bond length is 1.18 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to one O(16), one O(3), and one O(6) atom. The Cr(1)-O(16) bond length is 2.16 Å. The Cr(1)-O(3) bond length is 1.18 Å. The Cr(1)-O(6) bond length is 0.55 Å. In the second Cr site, Cr(2) is bonded in a bent 120 degrees geometry to one O(13), one O(5), and one O(8) atom. The Cr(2)-O(13) bond length is 1.18 Å. The Cr(2)-O(5) bond length is 1.21 Å. The Cr(2)-O(8) bond length is 2.62 Å. In the third Cr site, Cr(4) is bonded in a 2-coordinate geometry to one O(1), one O(11), and one O(14) atom. The Cr(4)-O(1) bond length is 2.16 Å. The Cr(4)-O(11) bond length is 0.55 Å. The Cr(4)-O(14) bond length is 1.18 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one V(1) and one Cr(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(4) and one Cr(1) atom. In the fourth O site, O(5) is bonded in a distorted single-bond geometry to one Cr(2) atom. In the fifth O site, O(6) is bonded in a single-bond geometry to one Cr(1) atom. In the sixth O site, O(7) is bonded in a 2-coordinate geometry to one V(1) and one O(8) atom. The O(7)-O(8) bond length is 0.99 Å. In the seventh O site, O(8) is bonded in a 2-coordinate geometry to one Cr(2) and one O(7) atom. In the eighth O site, O(11) is bonded in a single-bond geometry to one Cr(4) atom. In the ninth O site, O(13) is bonded in a distorted single-bond geometry to one Cr(2) atom. In the tenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(3) and one Cr(4) atom. In the eleventh O site, O(15) is bonded in a 2-coordinate geometry to one V(1) and one V(3) atom. In the twelfth O site, O(16) is bonded in a distorted L-shaped geometry to one V(2) and one Cr(1) atom.