data_V4Zn3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   7.99
_cell_length_c   9.51
_cell_angle_alpha   105.71
_cell_angle_beta   108.48
_cell_angle_gamma   101.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4Zn3(PO4)6
_chemical_formula_sum   'V4 Zn3 P6 O24'
_cell_volume   425.6
_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
  V  V0  1  0.45  0.24  0.96  1.0
  V  V1  1  0.28  0.7  0.02  1.0
  V  V2  1  0.44  0.39  0.46  1.0
  V  V3  1  0.61  0.93  0.41  1.0
  Zn  Zn4  1  0.19  0.21  0.95  1.0
  Zn  Zn5  1  0.7  0.42  0.47  1.0
  Zn  Zn6  1  0.0  0.0  0.0  1.0
  P  P7  1  0.97  0.95  0.96  1.0
  P  P8  1  0.92  0.67  0.47  1.0
  P  P9  1  0.79  0.01  0.33  1.0
  P  P10  1  0.1  0.62  0.09  1.0
  P  P11  1  0.75  0.66  0.4  1.0
  P  P12  1  0.14  0.97  0.03  1.0
  O  O13  1  0.87  0.13  0.42  1.0
  O  O14  1  0.03  0.5  0.01  1.0
  O  O15  1  0.72  0.25  0.68  1.0
  O  O16  1  0.17  0.37  0.74  1.0
  O  O17  1  0.78  0.15  0.95  1.0
  O  O18  1  0.11  0.48  0.48  1.0
  O  O19  1  0.67  0.33  0.28  1.0
  O  O20  1  0.22  0.3  0.15  1.0
  O  O21  1  0.59  0.15  0.53  1.0
  O  O22  1  0.3  0.48  0.9  1.0
  O  O23  1  0.11  0.92  0.55  1.0
  O  O24  1  0.78  0.7  0.87  1.0
  O  O25  1  0.05  0.3  0.87  1.0
  O  O26  1  0.53  0.33  0.68  1.0
  O  O27  1  0.36  0.29  0.75  1.0
  O  O28  1  0.69  0.02  0.93  1.0
  O  O29  1  0.2  0.6  0.49  1.0
  O  O30  1  0.48  0.69  0.37  1.0
  O  O31  1  0.84  0.32  0.55  1.0
  O  O32  1  0.48  0.92  0.37  1.0
  O  O33  1  0.41  0.71  0.05  1.0
  O  O34  1  0.33  0.55  0.91  1.0
  O  O35  1  0.56  0.07  0.51  1.0
  O  O36  1  0.41  0.93  0.05  1.0

data_V4Zn3(PO4)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.44
_cell_length_b   7.99
_cell_length_c   9.51
_cell_angle_alpha   105.71
_cell_angle_beta   108.48
_cell_angle_gamma   101.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4Zn3(PO4)6
_chemical_formula_sum   'V4 Zn3 P6 O24'
_cell_volume   425.6
_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
  V  V0  1  0.28  0.7  0.02  1.0
  V  V1  1  0.44  0.39  0.46  1.0
  V  V2  1  0.45  0.24  0.96  1.0
  V  V3  1  0.61  0.93  0.41  1.0
  Zn  Zn4  1  0.0  0.0  0.0  1.0
  Zn  Zn5  1  0.19  0.21  0.95  1.0
  Zn  Zn6  1  0.7  0.42  0.47  1.0
  P  P7  1  0.1  0.62  0.09  1.0
  P  P8  1  0.14  0.97  0.03  1.0
  P  P9  1  0.75  0.66  0.4  1.0
  P  P10  1  0.79  0.01  0.33  1.0
  P  P11  1  0.92  0.67  0.47  1.0
  P  P12  1  0.97  0.95  0.96  1.0
  O  O13  1  0.03  0.5  0.01  1.0
  O  O14  1  0.05  0.3  0.87  1.0
  O  O15  1  0.11  0.92  0.55  1.0
  O  O16  1  0.11  0.48  0.48  1.0
  O  O17  1  0.17  0.37  0.74  1.0
  O  O18  1  0.2  0.6  0.49  1.0
  O  O19  1  0.22  0.3  0.15  1.0
  O  O20  1  0.3  0.48  0.9  1.0
  O  O21  1  0.33  0.55  0.91  1.0
  O  O22  1  0.36  0.29  0.75  1.0
  O  O23  1  0.41  0.71  0.05  1.0
  O  O24  1  0.41  0.93  0.05  1.0
  O  O25  1  0.48  0.69  0.37  1.0
  O  O26  1  0.48  0.92  0.37  1.0
  O  O27  1  0.53  0.33  0.68  1.0
  O  O28  1  0.56  0.07  0.51  1.0
  O  O29  1  0.59  0.15  0.53  1.0
  O  O30  1  0.67  0.33  0.28  1.0
  O  O31  1  0.69  0.02  0.93  1.0
  O  O32  1  0.72  0.25  0.68  1.0
  O  O33  1  0.78  0.15  0.95  1.0
  O  O34  1  0.78  0.7  0.87  1.0
  O  O35  1  0.84  0.32  0.55  1.0
  O  O36  1  0.87  0.13  0.42  1.0

V V V V Zn Zn Zn P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O
V V V V Zn Zn Zn P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O 0 4 o o o 1 33 o o o 1 36 o o o 2 5 o o o 3 32 o o o 3 30 o o o 4 25 o o o 4 20 o o + 5 19 o o o 5 31 o o o 6 7 - - - 6 12 o - o 6 24 - - - 7 12 + o + 7 24 o o o 8 11 o o o 8 23 + o o 9 13 o o o 10 14 o o o 11 30 o o o 12 36 o o o 13 31 o o o 14 25 o o - 15 35 o o o 15 21 o o o 15 26 o o o 15 31 o o o 16 27 o o o 16 34 o o o 16 22 o o o 16 25 o o o 17 28 o o o 18 29 o o o 21 35 o o o 21 31 o o o 22 34 o o o 22 25 o o o 26 27 o o o 30 32 o o o 33 36 o o o 
V4Zn3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one Zn(1), one O(10), one O(15), one O(16), one O(24), one O(5), and one O(7) atom. The V(1)-Zn(1) bond length is 1.60 Å. The V(1)-O(10) bond length is 2.44 Å. The V(1)-O(15) bond length is 2.13 Å. The V(1)-O(16) bond length is 2.55 Å. The V(1)-O(24) bond length is 2.77 Å. The V(1)-O(5) bond length is 2.39 Å. The V(1)-O(7) bond length is 2.69 Å. In the second V site, V(2) is bonded in a single-bond geometry to one P(3,4); one O(20,21); one O(22,23); and one O(24) atom. The V(2)-P(3,4) bond length is 1.67 Å. The V(2)-O(20,21) bond length is 0.77 Å. The V(2)-O(22,23) bond length is 1.48 Å. The V(2)-O(24) bond length is 1.79 Å. In the third V site, V(3) is bonded in a 7-coordinate geometry to one Zn(2), one O(14), one O(17), one O(18), one O(6), one O(8), and one O(9) atom. The V(3)-Zn(2) bond length is 1.60 Å. The V(3)-O(14) bond length is 2.13 Å. The V(3)-O(17) bond length is 2.55 Å. The V(3)-O(18) bond length is 2.77 Å. The V(3)-O(6) bond length is 2.39 Å. The V(3)-O(8) bond length is 2.69 Å. The V(3)-O(9) bond length is 2.44 Å. In the fourth V site, V(4) is bonded in a single-bond geometry to one P(3,4); one O(18); one O(20,21); and one O(22,23) atom. The V(4)-P(3,4) bond length is 1.67 Å. The V(4)-O(18) bond length is 1.79 Å. The V(4)-O(20,21) bond length is 0.77 Å. The V(4)-O(22,23) bond length is 1.48 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted water-like geometry to one V(1), one O(13), and one O(8) atom. The Zn(1)-O(13) bond length is 1.48 Å. The Zn(1)-O(8) bond length is 1.73 Å. In the second Zn site, Zn(2) is bonded in a distorted water-like geometry to one V(3), one P(2), one O(19), and one O(7) atom. The Zn(2)-P(2) bond length is 2.27 Å. The Zn(2)-O(19) bond length is 1.48 Å. The Zn(2)-O(7) bond length is 1.73 Å. In the third Zn site, Zn(3) is bonded in a distorted single-bond geometry to one P(1), one P(6), one O(16), and one O(5) atom. The Zn(3)-P(1) bond length is 0.43 Å. The Zn(3)-P(6) bond length is 0.95 Å. The Zn(3)-O(16) bond length is 1.93 Å. The Zn(3)-O(5) bond length is 2.05 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one Zn(3), one O(12), and one O(16) atom. The P(1)-O(12) bond length is 1.90 Å. The P(1)-O(16) bond length is 1.92 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to one Zn(2), one P(5), one O(11), one O(17), and one O(6) atom. The P(2)-P(5) bond length is 1.04 Å. The P(2)-O(11) bond length is 1.90 Å. The P(2)-O(17) bond length is 1.92 Å. The P(2)-O(6) bond length is 2.17 Å. In the third P site, P(3,4) is bonded in a distorted L-shaped geometry to one V(4) and one O(1,2) atom. The P(3,4)-O(1,2) bond length is 0.97 Å. In the fourth P site, P(5) is bonded in a 2-coordinate geometry to one P(2) and one O(18) atom. The P(5)-O(18) bond length is 1.78 Å. In the fifth P site, P(6) is bonded in a distorted linear geometry to one Zn(3) and one O(24) atom. The P(6)-O(24) bond length is 1.78 Å. There are twenty-one inequivalent O sites. In the first O site, O(1,2) is bonded in a single-bond geometry to one P(3,4) atom. In the second O site, O(3) is bonded in a 3-coordinate geometry to one O(14), one O(19), and one O(9) atom. The O(3)-O(14) bond length is 1.50 Å. The O(3)-O(19) bond length is 1.82 Å. The O(3)-O(9) bond length is 1.38 Å. In the third O site, O(4) is bonded in a 3-coordinate geometry to one O(10), one O(13), and one O(15) atom. The O(4)-O(10) bond length is 1.38 Å. The O(4)-O(13) bond length is 1.82 Å. The O(4)-O(15) bond length is 1.50 Å. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one Zn(3), and one O(16) atom. The O(5)-O(16) bond length is 1.02 Å. In the fifth O site, O(6) is bonded in a 3-coordinate geometry to one V(3), one P(2), and one O(17) atom. The O(6)-O(17) bond length is 1.02 Å. In the sixth O site, O(7) is bonded in a distorted single-bond geometry to one V(1) and one Zn(2) atom. In the seventh O site, O(8) is bonded in a distorted single-bond geometry to one V(3) and one Zn(1) atom. In the eighth O site, O(9) is bonded in a 1-coordinate geometry to one V(3); one O(22,23); and one O(3) atom. The O(9)-O(22,23) bond length is 0.57 Å. In the ninth O site, O(10) is bonded in a 1-coordinate geometry to one V(1); one O(22,23); and one O(4) atom. The O(10)-O(22,23) bond length is 0.57 Å. In the tenth O site, O(11) is bonded in a single-bond geometry to one P(2) atom. In the eleventh O site, O(12) is bonded in a single-bond geometry to one P(1) atom. In the twelfth O site, O(13) is bonded in a single-bond geometry to one Zn(1) and one O(4) atom. In the thirteenth O site, O(14) is bonded in a 3-coordinate geometry to one V(3), one O(15), and one O(3) atom. The O(14)-O(15) bond length is 1.44 Å. In the fourteenth O site, O(15) is bonded in a 3-coordinate geometry to one V(1), one O(14), and one O(4) atom. In the fifteenth O site, O(16) is bonded in a 4-coordinate geometry to one V(1), one Zn(3), one P(1), and one O(5) atom. In the sixteenth O site, O(17) is bonded in a distorted L-shaped geometry to one V(3), one P(2), and one O(6) atom. In the seventeenth O site, O(18) is bonded in a distorted L-shaped geometry to one V(3), one V(4), and one P(5) atom. In the eighteenth O site, O(19) is bonded in a single-bond geometry to one Zn(2) and one O(3) atom. In the nineteenth O site, O(20,21) is bonded in a single-bond geometry to one V(4) atom. In the twentieth O site, O(22,23) is bonded in a 2-coordinate geometry to one V(2) and one O(10) atom. In the twenty-first O site, O(24) is bonded in a distorted L-shaped geometry to one V(1), one V(2), and one P(6) atom.