data_[Cs1Ti1Hg1I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6973]
_cell_length_b [7.8354]
_cell_length_c [7.9749]
_cell_angle_alpha [99.5899]
_cell_angle_beta [98.3977]
_cell_angle_gamma [112.4872]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsTiHgI6]
_chemical_formula_sum '[Cs1 Ti1 Hg1 I6]'
_cell_volume [426.4259]
_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  0.3895  0.7190  0.2270  1.0
  Ti  Ti1  1  0.5164  0.3426  0.7185  1.0
  Hg  Hg2  1  0.0029  0.8615  0.7323  1.0
  I  I3  1  0.2031  0.0646  0.4625  1.0
  I  I4  1  0.3140  0.5678  0.7158  1.0
  I  I5  1  0.3490  0.1895  0.9791  1.0
  I  I6  1  0.7001  0.5053  0.4714  1.0
  I  I7  1  0.7123  0.1186  0.7063  1.0
  I  I8  1  0.8127  0.6313  0.9870  1.0
]