data_[Mg1Ti1H6O2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.8554]
_cell_length_b [5.8554]
_cell_length_c [5.9757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [MgTiH6(OF3)2]
_chemical_formula_sum '[Mg1 Ti1 H6 O2 F6]'
_cell_volume [177.4328]
_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  0.0000  0.0000  0.1040  1
  Ti  Ti1  1  0.3333  0.6667  0.9529  1
  H  H2  3  0.0150  0.1979  0.7289  1
  H  H3  3  0.5100  0.1591  0.2980  1
  O  O4  1  0.0000  0.0000  0.7659  1
  O  O5  1  0.6667  0.3333  0.3477  1
  F  F6  3  0.0392  0.4197  0.7320  1
  F  F7  3  0.0838  0.3448  0.1947  1
]