data_[Tl12Hg4Te2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0863]
_cell_length_b [13.8769]
_cell_length_c [7.8768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl6Hg2TeSe2]
_chemical_formula_sum '[Tl12 Hg4 Te2 Se4]'
_cell_volume [839.1337]
_cell_formula_units_Z [2]
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  0.2472  0.1746  0.7228  1.0
  Tl  Tl1  4  0.2092  0.5000  0.7120  1.0
  Hg  Hg2  4  0.0000  0.1498  0.0000  1.0
  Te  Te3  2  0.0000  0.0000  0.5000  1.0
  Se  Se4  4  0.0000  0.3262  0.5000  1.0
]