data_Mg3V3(AsO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.0
_cell_length_b   5.23
_cell_length_c   15.51
_cell_angle_alpha   90.0
_cell_angle_beta   109.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3V3(AsO4)4
_chemical_formula_sum   'Mg6 V6 As8 O32'
_cell_volume   690.55
_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
  Mg  Mg0  1  0.24  0.96  0.08  1.0
  Mg  Mg1  1  0.22  0.35  0.25  1.0
  Mg  Mg2  1  0.69  0.27  0.58  1.0
  Mg  Mg3  1  0.71  0.89  0.41  1.0
  Mg  Mg4  1  0.47  0.62  0.33  1.0
  Mg  Mg5  1  0.0  0.0  0.0  1.0
  V  V6  1  0.74  0.29  0.07  1.0
  V  V7  1  0.19  0.94  0.59  1.0
  V  V8  1  0.66  0.91  0.92  1.0
  V  V9  1  0.27  0.33  0.74  1.0
  V  V10  1  0.97  0.0  0.33  1.0
  V  V11  1  0.5  0.62  0.0  1.0
  As  As12  1  0.8  0.23  0.09  1.0
  As  As13  1  0.47  0.71  0.82  1.0
  As  As14  1  0.99  0.09  0.51  1.0
  As  As15  1  0.94  0.14  0.15  1.0
  As  As16  1  0.13  0.01  0.57  1.0
  As  As17  1  0.46  0.52  0.84  1.0
  As  As18  1  0.27  0.62  0.42  1.0
  As  As19  1  0.66  0.61  0.24  1.0
  O  O20  1  0.52  0.23  0.76  1.0
  O  O21  1  0.04  0.67  0.06  1.0
  O  O22  1  0.15  1.0  0.42  1.0
  O  O23  1  0.08  1.0  0.6  1.0
  O  O24  1  0.78  0.24  0.25  1.0
  O  O25  1  0.99  0.38  0.09  1.0
  O  O26  1  0.31  0.62  0.91  1.0
  O  O27  1  0.04  0.63  0.1  1.0
  O  O28  1  0.42  0.58  0.52  1.0
  O  O29  1  0.41  1.0  0.9  1.0
  O  O30  1  0.55  0.62  0.93  1.0
  O  O31  1  0.89  0.61  0.56  1.0
  O  O32  1  0.86  0.58  0.03  1.0
  O  O33  1  0.51  0.66  0.14  1.0
  O  O34  1  0.83  0.6  0.13  1.0
  O  O35  1  0.57  0.98  0.86  1.0
  O  O36  1  0.61  0.19  0.3  1.0
  O  O37  1  0.62  0.62  0.75  1.0
  O  O38  1  0.98  0.96  0.47  1.0
  O  O39  1  0.35  0.01  0.89  1.0
  O  O40  1  0.36  0.25  0.8  1.0
  O  O41  1  0.1  0.63  0.53  1.0
  O  O42  1  0.89  0.56  0.6  1.0
  O  O43  1  0.42  0.06  0.27  1.0
  O  O44  1  0.08  0.66  0.63  1.0
  O  O45  1  0.94  0.85  0.57  1.0
  O  O46  1  0.85  0.24  0.06  1.0
  O  O47  1  0.95  0.27  0.19  1.0
  O  O48  1  0.51  0.18  0.39  1.0
  O  O49  1  0.58  0.22  0.77  1.0
  O  O50  1  0.32  0.04  0.37  1.0
  O  O51  1  0.38  0.62  0.73  1.0

data_Mg3V3(AsO4)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   9.0
_cell_length_c   15.18
_cell_angle_alpha   105.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3V3(AsO4)4
_chemical_formula_sum   'Mg6 V6 As8 O32'
_cell_volume   690.55
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.27  0.89  0.58  1.0
  Mg  Mg2  1  0.35  0.03  0.25  1.0
  Mg  Mg3  1  0.62  0.86  0.33  1.0
  Mg  Mg4  1  0.89  0.7  0.41  1.0
  Mg  Mg5  1  0.96  0.84  0.08  1.0
  V  V6  1  0.0  0.36  0.33  1.0
  V  V7  1  0.29  0.33  0.07  1.0
  V  V8  1  0.33  0.47  0.74  1.0
  V  V9  1  0.62  0.5  0.0  1.0
  V  V10  1  0.91  0.26  0.92  1.0
  V  V11  1  0.94  0.4  0.59  1.0
  As  As12  1  0.01  0.44  0.57  1.0
  As  As13  1  0.09  0.52  0.51  1.0
  As  As14  1  0.14  0.21  0.15  1.0
  As  As15  1  0.23  0.29  0.09  1.0
  As  As16  1  0.52  0.38  0.84  1.0
  As  As17  1  0.61  0.58  0.24  1.0
  As  As18  1  0.62  0.15  0.42  1.0
  As  As19  1  0.71  0.35  0.82  1.0
  O  O20  1  0.01  0.54  0.89  1.0
  O  O21  1  0.04  0.04  0.37  1.0
  O  O22  1  0.06  0.85  0.27  1.0
  O  O23  1  0.18  0.88  0.39  1.0
  O  O24  1  0.19  0.69  0.3  1.0
  O  O25  1  0.22  0.19  0.77  1.0
  O  O26  1  0.23  0.24  0.76  1.0
  O  O27  1  0.24  0.47  0.25  1.0
  O  O28  1  0.24  0.21  0.06  1.0
  O  O29  1  0.25  0.44  0.8  1.0
  O  O30  1  0.27  0.24  0.19  1.0
  O  O31  1  0.38  0.1  0.09  1.0
  O  O32  1  0.56  0.71  0.6  1.0
  O  O33  1  0.58  0.18  0.03  1.0
  O  O34  1  0.58  0.1  0.52  1.0
  O  O35  1  0.6  0.3  0.13  1.0
  O  O36  1  0.61  0.67  0.56  1.0
  O  O37  1  0.62  0.34  0.73  1.0
  O  O38  1  0.62  0.6  0.91  1.0
  O  O39  1  0.62  0.13  0.75  1.0
  O  O40  1  0.62  0.39  0.93  1.0
  O  O41  1  0.63  0.06  0.1  1.0
  O  O42  1  0.63  0.43  0.53  1.0
  O  O43  1  0.66  0.63  0.14  1.0
  O  O44  1  0.66  0.55  0.63  1.0
  O  O45  1  0.67  0.02  0.06  1.0
  O  O46  1  0.85  0.63  0.57  1.0
  O  O47  1  0.96  0.49  0.47  1.0
  O  O48  1  0.98  0.29  0.86  1.0
  O  O49  1  1.0  0.52  0.6  1.0
  O  O50  1  1.0  0.26  0.42  1.0
  O  O51  1  1.0  0.49  0.9  1.0

Mg Mg Mg Mg Mg Mg V V V V V V As As As As As As As As O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Mg Mg Mg Mg Mg Mg V V V V V V As As As As As As As As O O O O O O O O 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 27 o o o 0 21 o o o 0 5 o + o 1 47 - o o 1 15 - o o 1 27 o o o 1 25 - o o 1 43 o o o 1 50 o o o 1 4 o o o 2 48 o o o 2 28 o o o 2 42 o o o 2 31 o o o 3 4 o o o 3 36 o + o 3 48 o + o 3 45 o o o 3 31 o o o 3 14 o + o 3 38 o o o 4 43 o + o 4 50 o + o 4 18 o o o 4 36 o o o 4 19 o o o 4 48 o o o 5 46 - o o 5 25 - o o 5 27 o - o 5 21 o - o 6 12 o o o 6 34 o o o 7 16 o + o 7 41 o o o 8 35 o o o 9 40 o o o 10 24 o o o 10 22 + - o 10 38 o - o 11 30 o o - 11 26 o o - 12 34 o o o 12 46 o o o 13 17 o o o 13 37 o o o 13 51 o o o 14 38 o - o 14 45 o - o 15 47 o o o 15 24 o o o 15 25 o o o 16 23 o - o 16 41 o - o 17 26 o o o 17 30 o o o 17 37 o o o 17 51 o o o 18 28 o o o 18 22 o o o 19 33 o o o 19 24 o o o 20 49 o o o 20 37 o o o 21 27 o o o 21 25 - o o 21 32 - o o 22 38 - o o 22 50 o + o 23 44 o o o 23 45 - o o 24 36 o o o 24 47 o o o 25 46 o o o 25 32 o o o 25 27 + o o 25 34 o o o 26 39 o + o 26 30 o o o 26 29 o o o 27 32 - o o 29 39 o + o 31 42 o o o 31 44 + o o 31 45 o o o 32 46 o o o 32 34 o o o 36 48 o o o 36 43 o o o 37 51 o o o 37 49 o o o 41 44 o o o 41 45 - o o 42 44 + o o 42 45 o o o 43 50 o o o 43 48 o o o 44 45 - o o 48 50 o o o 
Mg3V3(AsO4)4 crystallizes in the triclinic P1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 1-coordinate geometry to one O(2) atom. The Mg(1)-O(2) bond length is 2.30 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(5), one O(24), one O(28), one O(31), and one O(6) atom. The Mg(2)-Mg(5) bond length is 2.59 Å. The Mg(2)-O(24) bond length is 2.30 Å. The Mg(2)-O(28) bond length is 2.29 Å. The Mg(2)-O(31) bond length is 2.37 Å. The Mg(2)-O(6) bond length is 2.61 Å. In the third Mg site, Mg(3) is bonded in a 1-coordinate geometry to one O(23) atom. The Mg(3)-O(23) bond length is 2.30 Å. In the fourth Mg site, Mg(4) is bonded in a 3-coordinate geometry to one Mg(5), one O(17), one O(19), one O(26), and one O(29) atom. The Mg(4)-Mg(5) bond length is 2.58 Å. The Mg(4)-O(17) bond length is 2.37 Å. The Mg(4)-O(19) bond length is 2.29 Å. The Mg(4)-O(26) bond length is 2.61 Å. The Mg(4)-O(29) bond length is 2.30 Å. In the fifth Mg site, Mg(5) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(4), one As(7), one As(8), one O(17), one O(24), one O(29), and one O(31) atom. The Mg(5)-As(7) bond length is 2.61 Å. The Mg(5)-As(8) bond length is 2.60 Å. The Mg(5)-O(17) bond length is 2.70 Å. The Mg(5)-O(24) bond length is 2.47 Å. The Mg(5)-O(29) bond length is 2.47 Å. The Mg(5)-O(31) bond length is 2.71 Å. In the sixth Mg site, Mg(6) is bonded in a 2-coordinate geometry to one O(13), one O(2), one O(27), and one O(6) atom. The Mg(6)-O(13) bond length is 2.71 Å. The Mg(6)-O(2) bond length is 1.93 Å. The Mg(6)-O(27) bond length is 2.22 Å. The Mg(6)-O(6) bond length is 2.49 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded in a distorted single-bond geometry to one As(1), one O(13), and one O(15) atom. The V(1)-As(1) bond length is 0.64 Å. The V(1)-O(13) bond length is 2.03 Å. The V(1)-O(15) bond length is 1.90 Å. In the second V site, V(2) is bonded in a distorted single-bond geometry to one As(5), one O(22), and one O(25) atom. The V(2)-As(5) bond length is 0.64 Å. The V(2)-O(22) bond length is 1.90 Å. The V(2)-O(25) bond length is 2.03 Å. In the third V site, V(3) is bonded in a distorted single-bond geometry to one O(13) and one O(16) atom. The V(3)-O(13) bond length is 2.70 Å. The V(3)-O(16) bond length is 1.05 Å. In the fourth V site, V(4) is bonded in a distorted single-bond geometry to one O(21), one O(25), and one O(32) atom. The V(4)-O(21) bond length is 1.05 Å. The V(4)-O(25) bond length is 2.70 Å. The V(4)-O(32) bond length is 1.87 Å. In the fifth V site, V(5) is bonded in a 3-coordinate geometry to one O(19), one O(3), and one O(5) atom. The V(5)-O(19) bond length is 2.11 Å. The V(5)-O(3) bond length is 1.78 Å. The V(5)-O(5) bond length is 2.16 Å. In the sixth V site, V(6) is bonded in a distorted single-bond geometry to one O(11), one O(14), and one O(7) atom. The V(6)-O(11) bond length is 1.23 Å. The V(6)-O(14) bond length is 2.11 Å. The V(6)-O(7) bond length is 1.78 Å. There are eight inequivalent As sites. In the first As site, As(1) is bonded in a water-like geometry to one V(1) and one O(27) atom. The As(1)-O(27) bond length is 0.78 Å. In the second As site, As(2) is bonded in a 6-coordinate geometry to one As(6), one O(10), one O(11), one O(16), one O(18), and one O(32) atom. The As(2)-As(6) bond length is 1.05 Å. The As(2)-O(10) bond length is 2.16 Å. The As(2)-O(11) bond length is 1.74 Å. The As(2)-O(16) bond length is 1.70 Å. The As(2)-O(18) bond length is 2.07 Å. The As(2)-O(32) bond length is 1.48 Å. In the third As site, As(3) is bonded in a single-bond geometry to one O(19) and one O(26) atom. The As(3)-O(19) bond length is 0.94 Å. The As(3)-O(26) bond length is 1.70 Å. In the fourth As site, As(4) is bonded in a single-bond geometry to one O(28) and one O(6) atom. The As(4)-O(28) bond length is 0.94 Å. The As(4)-O(6) bond length is 1.70 Å. In the fifth As site, As(5) is bonded in a water-like geometry to one V(2) and one O(4) atom. The As(5)-O(4) bond length is 0.78 Å. In the sixth As site, As(6) is bonded in a 6-coordinate geometry to one As(2), one O(1), one O(11), one O(21), one O(32), and one O(7) atom. The As(6)-O(1) bond length is 2.16 Å. The As(6)-O(11) bond length is 1.48 Å. The As(6)-O(21) bond length is 1.70 Å. The As(6)-O(32) bond length is 1.74 Å. The As(6)-O(7) bond length is 2.07 Å. In the seventh As site, As(7) is bonded in a 2-coordinate geometry to one Mg(5), one O(3), one O(31), and one O(9) atom. The As(7)-O(3) bond length is 2.20 Å. The As(7)-O(31) bond length is 2.46 Å. The As(7)-O(9) bond length is 1.74 Å. In the eighth As site, As(8) is bonded in a 1-coordinate geometry to one Mg(5), one O(14), one O(17), and one O(5) atom. The As(8)-O(14) bond length is 1.74 Å. The As(8)-O(17) bond length is 2.46 Å. The As(8)-O(5) bond length is 2.20 Å. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one As(6) and one O(30) atom. The O(1)-O(30) bond length is 0.45 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(6), one O(13), and one O(8) atom. The O(2)-O(13) bond length is 1.68 Å. The O(2)-O(8) bond length is 0.67 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one V(5), one As(7), and one O(31) atom. The O(3)-O(31) bond length is 1.93 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one As(5), one O(25), and one O(26) atom. The O(4)-O(25) bond length is 1.82 Å. The O(4)-O(26) bond length is 1.42 Å. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(5), one As(8), and one O(17) atom. The O(5)-O(17) bond length is 1.93 Å. In the sixth O site, O(6) is bonded in a 7-coordinate geometry to one Mg(2), one Mg(6), one As(4), one O(13), one O(27), one O(28), and one O(8) atom. The O(6)-O(13) bond length is 1.62 Å. The O(6)-O(27) bond length is 1.42 Å. The O(6)-O(28) bond length is 1.79 Å. The O(6)-O(8) bond length is 1.35 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one V(6) and one As(6) atom. In the eighth O site, O(8) is bonded in a 1-coordinate geometry to one O(13), one O(2), and one O(6) atom. The O(8)-O(13) bond length is 1.69 Å. In the ninth O site, O(9) is bonded in a single-bond geometry to one As(7) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one As(2) and one O(20) atom. The O(10)-O(20) bond length is 0.45 Å. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one V(6), one As(2), and one As(6) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one O(23), one O(25), and one O(26) atom. The O(12)-O(23) bond length is 0.67 Å. The O(12)-O(25) bond length is 1.69 Å. The O(12)-O(26) bond length is 1.35 Å. In the thirteenth O site, O(13) is bonded in a 8-coordinate geometry to one Mg(6), one V(1), one V(3), one O(15), one O(2), one O(27), one O(6), and one O(8) atom. The O(13)-O(15) bond length is 1.57 Å. The O(13)-O(27) bond length is 1.82 Å. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one V(6) and one As(8) atom. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to one V(1) and one O(13) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one V(3) and one As(2) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Mg(4), one Mg(5), one As(8), one O(24), one O(29), and one O(5) atom. The O(17)-O(24) bond length is 1.75 Å. The O(17)-O(29) bond length is 1.97 Å. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one As(2) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Mg(4), one V(5), one As(3), and one O(26) atom. The O(19)-O(26) bond length is 1.79 Å. In the twentieth O site, O(20) is bonded in a single-bond geometry to one O(10) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one V(4) and one As(6) atom. In the twenty-second O site, O(22) is bonded in a 1-coordinate geometry to one V(2) and one O(25) atom. The O(22)-O(25) bond length is 1.57 Å. In the twenty-third O site, O(23) is bonded in a distorted water-like geometry to one Mg(3), one O(12), and one O(25) atom. The O(23)-O(25) bond length is 1.68 Å. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Mg(2), one Mg(5), one O(17), and one O(31) atom. The O(24)-O(31) bond length is 1.97 Å. In the twenty-fifth O site, O(25) is bonded in a 7-coordinate geometry to one V(2), one V(4), one O(12), one O(22), one O(23), one O(26), and one O(4) atom. The O(25)-O(26) bond length is 1.62 Å. In the twenty-sixth O site, O(26) is bonded in a 6-coordinate geometry to one Mg(4), one As(3), one O(12), one O(19), one O(25), and one O(4) atom. In the twenty-seventh O site, O(27) is bonded in a single-bond geometry to one Mg(6), one As(1), one O(13), and one O(6) atom. In the twenty-eighth O site, O(28) is bonded in a single-bond geometry to one Mg(2), one As(4), and one O(6) atom. In the twenty-ninth O site, O(29) is bonded in a 2-coordinate geometry to one Mg(4), one Mg(5), one O(17), and one O(31) atom. The O(29)-O(31) bond length is 1.75 Å. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one O(1) atom. In the thirty-first O site, O(31) is bonded in a 6-coordinate geometry to one Mg(2), one Mg(5), one As(7), one O(24), one O(29), and one O(3) atom. In the thirty-second O site, O(32) is bonded in a 3-coordinate geometry to one V(4), one As(2), and one As(6) atom.