data_[Cs2Ti1Hg1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P-1]
_cell_length_a [6.6513]
_cell_length_b [6.9268]
_cell_length_c [7.1038]
_cell_angle_alpha [64.3981]
_cell_angle_beta [62.8768]
_cell_angle_gamma [63.3777]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2TiHgF6]
_chemical_formula_sum '[Cs2 Ti1 Hg1 F6]'
_cell_volume [249.5063]
_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
[
  Cs  Cs0  2  0.2594  0.2417  0.2384  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  1  0.5000  0.5000  0.5000  1.0
  F  F3  2  0.0315  0.9029  0.2825  1.0
  F  F4  2  0.2186  0.7193  0.9492  1.0
  F  F5  2  0.2572  0.1177  0.8746  1.0
]