data_[Tl12Hg2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.8793]
_cell_length_b [4.4511]
_cell_length_c [12.9422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6HgSe3]
_chemical_formula_sum '[Tl12 Hg2 Se6]'
_cell_volume [685.9538]
_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  2  0.0694  0.7500  0.2725  1.0
  Tl  Tl1  2  0.1450  0.2500  0.0586  1.0
  Tl  Tl2  2  0.1614  0.2500  0.6578  1.0
  Tl  Tl3  2  0.3425  0.7500  0.9983  1.0
  Tl  Tl4  2  0.3788  0.2500  0.4953  1.0
  Tl  Tl5  2  0.4679  0.7500  0.7603  1.0
  Hg  Hg6  2  0.3336  0.7500  0.2697  1.0
  Se  Se7  2  0.0660  0.7500  0.8839  1.0
  Se  Se8  2  0.2488  0.7500  0.5436  1.0
  Se  Se9  2  0.3737  0.2500  0.8558  1.0
]