data_[Cs12Hg20Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [13.3320]
_cell_length_b [15.8704]
_cell_length_c [7.8841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs3Hg5Te2]
_chemical_formula_sum '[Cs12 Hg20 Te8]'
_cell_volume [1668.1499]
_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  8  0.2188  0.3695  0.0000  1
  Cs  Cs1  4  0.0000  0.0000  0.2500  1
  Hg  Hg2  8  0.0000  0.2464  0.2500  1
  Hg  Hg3  8  0.0993  0.3756  0.5000  1
  Hg  Hg4  4  0.0000  0.5000  0.2500  1
  Te  Te5  8  0.1813  0.1316  0.0000  1
]