data_[Tl12Hg28Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [3.3423]
_cell_length_b [24.2119]
_cell_length_c [16.7428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3Hg7Te]
_chemical_formula_sum '[Tl12 Hg28 Te4]'
_cell_volume [1352.4231]
_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
[
  Tl  Tl0  8  0.0198  0.1855  0.9430  1
  Tl  Tl1  4  0.0000  0.0462  0.7500  1
  Hg  Hg2  8  0.0074  0.3097  0.6341  1
  Hg  Hg3  8  0.0084  0.4336  0.4217  1
  Hg  Hg4  8  0.0556  0.0543  0.0851  1
  Hg  Hg5  4  0.0000  0.1061  0.2500  1
  Te  Te6  4  0.0000  0.1788  0.7500  1
]