data_[Cs4Ti4Hg4Te12]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1305]
_cell_length_b [15.2187]
_cell_length_c [7.5612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsTiHgTe3]
_chemical_formula_sum '[Cs4 Ti4 Hg4 Te12]'
_cell_volume [927.9201]
_cell_formula_units_Z [4]
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  4  0.0000  0.2614  0.2500  1.0
  Ti  Ti1  4  0.0000  0.0558  0.7500  1.0
  Hg  Hg2  4  0.0000  0.4257  0.7500  1.0
  Te  Te3  8  0.2237  0.0196  0.5087  1.0
  Te  Te4  4  0.0000  0.2252  0.7500  1.0
]