data_MgVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.54
_cell_length_c   5.82
_cell_angle_alpha   109.62
_cell_angle_beta   108.29
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVF4
_chemical_formula_sum   'Mg2 V2 F8'
_cell_volume   146.51
_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  0.28  0.8  0.49  1.0
  Mg  Mg1  1  0.93  0.76  0.66  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.52  0.77  0.0  1.0
  F  F4  1  0.9  0.22  0.83  1.0
  F  F5  1  0.62  0.57  0.33  1.0
  F  F6  1  0.31  0.34  0.32  1.0
  F  F7  1  0.71  0.35  0.6  1.0
  F  F8  1  0.59  0.98  0.83  1.0
  F  F9  1  0.19  0.6  0.1  1.0
  F  F10  1  0.51  0.2  0.56  1.0
  F  F11  1  0.02  0.95  0.05  1.0

data_MgVF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.54
_cell_length_c   5.82
_cell_angle_alpha   109.62
_cell_angle_beta   108.29
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVF4
_chemical_formula_sum   'Mg2 V2 F8'
_cell_volume   146.51
_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  0.28  0.8  0.49  1.0
  Mg  Mg1  1  0.93  0.76  0.66  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.52  0.77  0.0  1.0
  F  F4  1  0.02  0.95  0.05  1.0
  F  F5  1  0.19  0.6  0.1  1.0
  F  F6  1  0.31  0.34  0.32  1.0
  F  F7  1  0.51  0.2  0.56  1.0
  F  F8  1  0.59  0.98  0.83  1.0
  F  F9  1  0.62  0.57  0.33  1.0
  F  F10  1  0.71  0.35  0.6  1.0
  F  F11  1  0.9  0.22  0.83  1.0

Mg Mg V V F F F F F F F F
MgVF4 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one F(2), one F(3), one F(5), one F(6), and one F(7) atom. The Mg(1)-F(2) bond length is 2.41 Å. The Mg(1)-F(3) bond length is 2.42 Å. The Mg(1)-F(5) bond length is 2.00 Å. The Mg(1)-F(6) bond length is 2.05 Å. The Mg(1)-F(7) bond length is 2.36 Å. In the second Mg site, Mg(2) is bonded in a 1-coordinate geometry to one F(2), one F(4), and one F(5) atom. The Mg(2)-F(2) bond length is 2.00 Å. The Mg(2)-F(4) bond length is 2.36 Å. The Mg(2)-F(5) bond length is 2.41 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a single-bond geometry to one F(1), one F(3), one F(5), and one F(8) atom. The V(1)-F(1) bond length is 1.78 Å. The V(1)-F(3) bond length is 2.29 Å. The V(1)-F(5) bond length is 2.01 Å. The V(1)-F(8) bond length is 0.47 Å. In the second V site, V(2) is bonded in a 4-coordinate geometry to one F(2), one F(5), one F(6), and one F(8) atom. The V(2)-F(2) bond length is 2.41 Å. The V(2)-F(5) bond length is 1.88 Å. The V(2)-F(6) bond length is 2.23 Å. The V(2)-F(8) bond length is 2.64 Å. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one V(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one F(7) atom. The F(3)-F(7) bond length is 1.81 Å. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one F(7) atom. The F(4)-F(7) bond length is 1.21 Å. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(2), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Mg(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one F(3), and one F(4) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one V(1) and one V(2) atom.