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 [6.6371]
_cell_length_b [6.9025]
_cell_length_c [7.0772]
_cell_angle_alpha [64.4434]
_cell_angle_beta [62.9737]
_cell_angle_gamma [63.4456]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2TiHgF6]
_chemical_formula_sum '[Cs2 Ti1 Hg1 F6]'
_cell_volume [247.5222]
_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  0.2418  0.2385  1
  Ti  Ti1  1  0.0000  0.0000  0.0000  1
  Hg  Hg2  1  0.5000  0.5000  0.5000  1
  F  F3  2  0.0316  0.9027  0.2829  1
  F  F4  2  0.2188  0.7191  0.9491  1
  F  F5  2  0.2574  0.1178  0.8745  1
]