data_[Tl12Hg4Te12]
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/m]
_cell_length_a [9.9849]
_cell_length_b [13.6792]
_cell_length_c [7.8837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3HgTe3]
_chemical_formula_sum '[Tl12 Hg4 Te12]'
_cell_volume [1076.0771]
_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  4  0.0000  0.1849  0.5000  1.0
  Tl  Tl1  4  0.0000  0.2143  0.0000  1.0
  Tl  Tl2  4  0.1583  0.5000  0.4683  1.0
  Hg  Hg3  4  0.2260  0.0000  0.0928  1.0
  Te  Te4  8  0.2180  0.3232  0.7345  1.0
  Te  Te5  4  0.0944  0.0000  0.7676  1.0
]