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 [13.3769]
_cell_length_b [15.9380]
_cell_length_c [7.9102]
_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 [1686.4699]
_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  0.2187  0.3693  0.0000  1.0
  Cs  Cs1  4  0.0000  0.0000  0.2500  1.0
  Hg  Hg2  8  0.0000  0.2465  0.2500  1.0
  Hg  Hg3  8  0.0996  0.3752  0.5000  1.0
  Hg  Hg4  4  0.0000  0.5000  0.2500  1.0
  Te  Te5  8  0.1817  0.1313  0.0000  1.0
]