data_[Cs1Ti1Hg2Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6040]
_cell_length_b [7.2212]
_cell_length_c [8.7536]
_cell_angle_alpha [76.5467]
_cell_angle_beta [84.0704]
_cell_angle_gamma [87.4450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsTi(HgCl4)2]
_chemical_formula_sum '[Cs1 Ti1 Hg2 Cl8]'
_cell_volume [403.7318]
_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  1  0.0000  0.5000  0.5000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.4777  0.0175  0.7221  1.0
  Cl  Cl3  2  0.1125  0.0317  0.2476  1.0
  Cl  Cl4  2  0.2004  0.2647  0.8595  1.0
  Cl  Cl5  2  0.2906  0.7937  0.9592  1.0
  Cl  Cl6  2  0.4793  0.7399  0.5372  1.0
]