data_[Mg1V4O6F6]
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 [P1]
_cell_length_a [5.2395]
_cell_length_b [5.4112]
_cell_length_c [9.1889]
_cell_angle_alpha [83.9776]
_cell_angle_beta [84.9389]
_cell_angle_gamma [61.7813]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgV4(OF)6]
_chemical_formula_sum '[Mg1 V4 O6 F6]'
_cell_volume [228.0709]
_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
[
  Mg  Mg0  1  0.9843  0.8901  0.3215  1.0
  V  V1  1  0.0041  0.0373  0.9853  1.0
  V  V2  1  0.3367  0.2878  0.1977  1.0
  V  V3  1  0.4563  0.3730  0.5490  1.0
  V  V4  1  0.7165  0.7298  0.7575  1.0
  O  O5  1  0.1112  0.1124  0.1631  1.0
  O  O6  1  0.2961  0.4955  0.3619  1.0
  O  O7  1  0.4738  0.0833  0.6468  1.0
  O  O8  1  0.5854  0.5505  0.6653  1.0
  O  O9  1  0.5995  0.2437  0.0673  1.0
  O  O10  1  0.8932  0.9094  0.8514  1.0
  F  F11  1  0.0407  0.6811  0.1229  1.0
  F  F12  1  0.0458  0.6484  0.6069  1.0
  F  F13  1  0.4235  0.8287  0.9219  1.0
  F  F14  1  0.5833  0.9488  0.3202  1.0
  F  F15  1  0.8443  0.1927  0.4549  1.0
  F  F16  1  0.9801  0.3751  0.8778  1.0
]