data_MgVSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.99
_cell_angle_alpha   104.39
_cell_angle_beta   104.39
_cell_angle_gamma   104.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVSiO5
_chemical_formula_sum   'Mg2 V2 Si2 O10'
_cell_volume   173.23
_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  0.09  0.24  0.89  1.0
  Mg  Mg1  1  0.51  0.76  0.7  1.0
  V  V2  1  0.8  1.0  0.25  1.0
  V  V3  1  0.22  0.0  0.05  1.0
  Si  Si4  1  0.1  0.72  0.83  1.0
  Si  Si5  1  0.52  0.28  0.63  1.0
  O  O6  1  1.0  0.79  0.6  1.0
  O  O7  1  0.23  0.79  0.06  1.0
  O  O8  1  0.64  0.21  0.87  1.0
  O  O9  1  0.42  0.21  0.41  1.0
  O  O10  1  0.96  0.43  0.69  1.0
  O  O11  1  0.06  0.37  0.63  1.0
  O  O12  1  0.64  0.63  0.82  1.0
  O  O13  1  0.55  0.57  0.88  1.0
  O  O14  1  0.51  0.7  0.63  1.0
  O  O15  1  0.09  0.3  0.83  1.0

data_MgVSiO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   6.99
_cell_angle_alpha   104.39
_cell_angle_beta   104.39
_cell_angle_gamma   104.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVSiO5
_chemical_formula_sum   'Mg2 V2 Si2 O10'
_cell_volume   173.23
_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  0.09  0.24  0.89  1.0
  Mg  Mg1  1  0.51  0.76  0.7  1.0
  V  V2  1  0.22  0.0  0.05  1.0
  V  V3  1  0.8  1.0  0.25  1.0
  Si  Si4  1  0.1  0.72  0.83  1.0
  Si  Si5  1  0.52  0.28  0.63  1.0
  O  O6  1  0.06  0.37  0.63  1.0
  O  O7  1  0.09  0.3  0.83  1.0
  O  O8  1  0.23  0.79  0.06  1.0
  O  O9  1  0.42  0.21  0.41  1.0
  O  O10  1  0.51  0.7  0.63  1.0
  O  O11  1  0.55  0.57  0.88  1.0
  O  O12  1  0.64  0.63  0.82  1.0
  O  O13  1  0.64  0.21  0.87  1.0
  O  O14  1  0.96  0.43  0.69  1.0
  O  O15  1  1.0  0.79  0.6  1.0

Mg Mg V V Si Si O O O O O O O O O O
MgVSiO5 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one O(10) and one O(3) atom. The Mg(1)-O(10) bond length is 0.60 Å. The Mg(1)-O(3) bond length is 2.31 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to one O(3), one O(7), and one O(9) atom. The Mg(2)-O(3) bond length is 2.24 Å. The Mg(2)-O(7) bond length is 1.35 Å. The Mg(2)-O(9) bond length is 0.47 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and one O(8) atom. The V(1)-O(2) bond length is 2.80 Å. The V(1)-O(4) bond length is 2.91 Å. The V(1)-O(6) bond length is 2.65 Å. The V(1)-O(8) bond length is 2.69 Å. In the second V site, V(2) is bonded in a single-bond geometry to one O(2) atom. The V(2)-O(2) bond length is 1.17 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(5) atom. The Si(1)-O(1) bond length is 1.67 Å. The Si(1)-O(2) bond length is 1.54 Å. The Si(1)-O(5) bond length is 1.51 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The Si(2)-O(3) bond length is 1.78 Å. The Si(2)-O(4) bond length is 1.43 Å. The Si(2)-O(5) bond length is 2.19 Å. The Si(2)-O(7) bond length is 1.85 Å. The Si(2)-O(8) bond length is 1.98 Å. The Si(2)-O(9) bond length is 2.23 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(1), one V(2), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Si(1), one Si(2), and one O(6) atom. The O(5)-O(6) bond length is 0.82 Å. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one V(1) and one O(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(2), one Si(2), and one O(8) atom. The O(7)-O(8) bond length is 0.80 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one V(1), one Si(2), and one O(7) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Mg(2) and one Si(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mg(1) atom.