data_[Hg8Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.7303]
_cell_length_b [7.5565]
_cell_length_c [7.1358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hg4TeS3]
_chemical_formula_sum '[Hg8 Te2 S6]'
_cell_volume [470.7551]
_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
[
  Hg  Hg0  4  0.2366  0.3441  0.3624  1.0
  Hg  Hg1  2  0.0000  0.1923  0.8668  1.0
  Hg  Hg2  2  0.0000  0.8447  0.3997  1.0
  Te  Te3  2  0.0000  0.8369  0.9992  1.0
  S  S4  4  0.2474  0.6649  0.4972  1.0
  S  S5  2  0.0000  0.1769  0.4999  1.0
]