data_[Mg4Ti4F20]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2738]
_cell_length_b [9.8020]
_cell_length_c [7.4509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgTiF5]
_chemical_formula_sum '[Mg4 Ti4 F20]'
_cell_volume [363.2563]
_cell_formula_units_Z [4]
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  4  0.4806  0.5097  0.2529  1
  Ti  Ti1  4  0.0959  0.7458  0.8954  1
  F  F2  4  0.1566  0.0989  0.6960  1
  F  F3  4  0.1797  0.6779  0.1674  1
  F  F4  4  0.2190  0.1349  0.1620  1
  F  F5  4  0.3552  0.6061  0.5086  1
  F  F6  4  0.3891  0.6102  0.9200  1
]