data_[Tl2Hg2Te2Se6]
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 [P2_1/m]
_cell_length_a [9.3926]
_cell_length_b [4.0860]
_cell_length_c [10.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlHgTeSe3]
_chemical_formula_sum '[Tl2 Hg2 Te2 Se6]'
_cell_volume [397.2815]
_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  0.1425  0.2500  0.2102  1.0
  Hg  Hg1  2  0.1169  0.2500  0.5991  1.0
  Te  Te2  2  0.3818  0.7500  0.8476  1.0
  Se  Se3  2  0.1673  0.2500  0.8564  1.0
  Se  Se4  2  0.1910  0.7500  0.4469  1.0
  Se  Se5  2  0.4210  0.7500  0.1492  1.0
]