data_[Ti2Hg6Se4F12]
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
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7084]
_cell_length_b [7.0517]
_cell_length_c [5.2398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiHg3(SeF3)2]
_chemical_formula_sum '[Ti2 Hg6 Se4 F12]'
_cell_volume [486.2232]
_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  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  4  0.2500  0.2500  0.5000  1.0
  Hg  Hg2  2  0.0000  0.5000  0.0000  1.0
  Se  Se3  4  0.1927  0.5000  0.1408  1.0
  F  F4  8  0.0778  0.1945  0.7156  1.0
  F  F5  4  0.0949  0.0000  0.2952  1.0
]