data_[Tl2Hg2P2S8]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3743]
_cell_length_b [7.1493]
_cell_length_c [9.0009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlHgPS4]
_chemical_formula_sum '[Tl2 Hg2 P2 S8]'
_cell_volume [393.9436]
_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  0.1977  0.2500  0.0675  1.0
  Hg  Hg1  2  0.2548  0.2500  0.5986  1.0
  P  P2  2  0.1874  0.7500  0.2917  1.0
  S  S3  4  0.0183  0.0218  0.7157  1.0
  S  S4  2  0.3110  0.7500  0.1088  1.0
  S  S5  2  0.4289  0.7500  0.5027  1.0
]