data_[Mg2V4O4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.8852]
_cell_length_b [4.6703]
_cell_length_c [4.7970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgV2(OF3)2]
_chemical_formula_sum '[Mg2 V4 O4 F12]'
_cell_volume [295.3802]
_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  2  0.0000  0.7516  0.0000  1.0
  V  V1  4  0.1961  0.2320  0.2272  1.0
  O  O2  4  0.2047  0.9960  0.4986  1.0
  F  F3  4  0.0873  0.4823  0.2603  1.0
  F  F4  4  0.0899  0.0284  0.9202  1.0
  F  F5  4  0.2030  0.5225  0.9150  1.0
]