data_V3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   4.9
_cell_length_c   10.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3(PO4)2
_chemical_formula_sum   'V6 P4 O16'
_cell_volume   319.82
_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
  V  V0  1  0.47  0.4  0.23  1.0
  V  V1  1  0.53  0.5  0.39  1.0
  V  V2  1  0.46  0.85  0.7  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  V  V4  1  0.93  0.45  0.31  1.0
  V  V5  1  0.54  0.05  0.92  1.0
  P  P6  1  0.62  0.81  0.03  1.0
  P  P7  1  0.55  0.54  0.34  1.0
  P  P8  1  0.46  0.36  0.28  1.0
  P  P9  1  0.39  0.09  0.59  1.0
  O  O10  1  0.41  0.36  0.83  1.0
  O  O11  1  0.34  0.99  0.14  1.0
  O  O12  1  0.66  0.91  0.48  1.0
  O  O13  1  0.59  0.54  0.79  1.0
  O  O14  1  0.6  1.0  0.88  1.0
  O  O15  1  0.53  0.35  0.19  1.0
  O  O16  1  0.48  0.55  0.43  1.0
  O  O17  1  0.41  0.9  0.74  1.0
  O  O18  1  0.75  0.28  0.1  1.0
  O  O19  1  0.68  0.17  0.41  1.0
  O  O20  1  0.33  0.73  0.21  1.0
  O  O21  1  0.26  0.62  0.52  1.0
  O  O22  1  0.86  0.57  0.71  1.0
  O  O23  1  0.79  0.78  0.02  1.0
  O  O24  1  0.21  0.12  0.6  1.0
  O  O25  1  0.14  0.33  0.91  1.0

data_V3(PO4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.9
_cell_length_b   6.15
_cell_length_c   10.62
_cell_angle_alpha   90.76
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3(PO4)2
_chemical_formula_sum   'V6 P4 O16'
_cell_volume   319.82
_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
  V  V0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.15  0.54  0.3  1.0
  V  V2  1  0.5  0.47  0.61  1.0
  V  V3  1  0.55  0.07  0.69  1.0
  V  V4  1  0.6  0.53  0.77  1.0
  V  V5  1  0.95  0.46  0.08  1.0
  P  P6  1  0.19  0.38  0.97  1.0
  P  P7  1  0.46  0.45  0.66  1.0
  P  P8  1  0.64  0.54  0.72  1.0
  P  P9  1  0.91  0.61  0.41  1.0
  O  O10  1  0.0  0.4  0.12  1.0
  O  O11  1  0.01  0.66  0.86  1.0
  O  O12  1  0.09  0.34  0.52  1.0
  O  O13  1  0.1  0.59  0.26  1.0
  O  O14  1  0.22  0.21  0.98  1.0
  O  O15  1  0.27  0.67  0.79  1.0
  O  O16  1  0.38  0.74  0.48  1.0
  O  O17  1  0.43  0.14  0.29  1.0
  O  O18  1  0.45  0.52  0.57  1.0
  O  O19  1  0.46  0.41  0.21  1.0
  O  O20  1  0.64  0.59  0.17  1.0
  O  O21  1  0.65  0.47  0.81  1.0
  O  O22  1  0.67  0.86  0.09  1.0
  O  O23  1  0.72  0.25  0.9  1.0
  O  O24  1  0.83  0.32  0.59  1.0
  O  O25  1  0.88  0.79  0.4  1.0

V V V V V V P P P P O O O O O O O O O O O O O O O O
V3(PO4)2 crystallizes in the triclinic P1 space group. There are six inequivalent V sites. In the first V site, V(1) is bonded in a distorted bent 120 degrees geometry to one P(3), one O(11), and one O(6) atom. The V(1)-P(3) bond length is 0.57 Å. The V(1)-O(11) bond length is 1.87 Å. The V(1)-O(6) bond length is 0.59 Å. In the second V site, V(2) is bonded in a distorted bent 120 degrees geometry to one P(2), one O(10), and one O(7) atom. The V(2)-P(2) bond length is 0.57 Å. The V(2)-O(10) bond length is 1.87 Å. The V(2)-O(7) bond length is 0.59 Å. In the third V site, V(3) is bonded in a single-bond geometry to one O(12), one O(13), one O(3), one O(4), and one O(8) atom. The V(3)-O(12) bond length is 2.55 Å. The V(3)-O(13) bond length is 2.84 Å. The V(3)-O(3) bond length is 2.62 Å. The V(3)-O(4) bond length is 2.03 Å. The V(3)-O(8) bond length is 0.59 Å. In the fourth V site, V(4) is bonded in a 4-coordinate geometry to one O(14), one O(16), one O(2), and one O(9) atom. The V(4)-O(14) bond length is 1.70 Å. The V(4)-O(16) bond length is 2.09 Å. The V(4)-O(2) bond length is 2.54 Å. The V(4)-O(9) bond length is 2.36 Å. In the fifth V site, V(5) is bonded in a 3-coordinate geometry to one P(2), one O(10), and one O(9) atom. The V(5)-P(2) bond length is 2.42 Å. The V(5)-O(10) bond length is 2.36 Å. The V(5)-O(9) bond length is 2.57 Å. In the sixth V site, V(6) is bonded in a single-bond geometry to one O(1), one O(2), one O(5), and one O(9) atom. The V(6)-O(1) bond length is 2.03 Å. The V(6)-O(2) bond length is 2.62 Å. The V(6)-O(5) bond length is 0.59 Å. The V(6)-O(9) bond length is 2.55 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one O(14) and one O(2) atom. The P(1)-O(14) bond length is 1.09 Å. The P(1)-O(2) bond length is 2.23 Å. In the second P site, P(2) is bonded in a single-bond geometry to one V(2), one V(5), and one O(11) atom. The P(2)-O(11) bond length is 2.15 Å. In the third P site, P(3) is bonded in a single-bond geometry to one V(1) and one O(10) atom. The P(3)-O(10) bond length is 2.15 Å. In the fourth P site, P(4) is bonded in a distorted single-bond geometry to one O(15) and one O(3) atom. The P(4)-O(15) bond length is 1.09 Å. The P(4)-O(3) bond length is 2.23 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(6), one O(16), and one O(4) atom. The O(1)-O(16) bond length is 1.88 Å. The O(1)-O(4) bond length is 1.43 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one V(4), one V(6), one P(1), and one O(11) atom. The O(2)-O(11) bond length is 1.44 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(3), one P(4), and one O(10) atom. The O(3)-O(10) bond length is 1.44 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(3), one O(1), and one O(13) atom. The O(4)-O(13) bond length is 1.88 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one V(1) and one O(9) atom. The O(6)-O(9) bond length is 1.71 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one V(2) and one O(12) atom. The O(7)-O(12) bond length is 1.71 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one V(3) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one V(4), one V(5), one V(6), and one O(6) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one V(2), one V(5), one P(3), and one O(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one V(1), one P(2), and one O(2) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one V(3) and one O(7) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one V(3) and one O(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one V(4) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one V(4) and one O(1) atom.