data_[Ti4Hg2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5290]
_cell_length_b [6.5298]
_cell_length_c [5.4239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2HgF8]
_chemical_formula_sum '[Ti4 Hg2 F16]'
_cell_volume [404.1932]
_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
[
  Ti  Ti0  4  0.2223  0.5000  0.5201  1.0
  Hg  Hg1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.1645  0.1886  0.5671  1.0
  F  F3  4  0.0963  0.5000  0.2937  1.0
  F  F4  4  0.2182  0.5000  0.8450  1.0
]