data_[Cs1Tl1Hg14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.3234]
_cell_length_b [7.3234]
_cell_length_c [9.2939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsTlHg14]
_chemical_formula_sum '[Cs1 Tl1 Hg14]'
_cell_volume [498.4575]
_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  0.5000  0.5000  0.5000  1
  Tl  Tl1  1  0.0000  0.0000  0.5000  1
  Hg  Hg2  8  0.2379  0.2379  0.2318  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  Hg  Hg4  2  0.0000  0.5000  0.5000  1
  Hg  Hg5  1  0.0000  0.0000  0.0000  1
  Hg  Hg6  1  0.5000  0.5000  0.0000  1
]