data_[Hg6Ge2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.5591]
_cell_length_b [7.4900]
_cell_length_c [6.8063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Hg3GeS4]
_chemical_formula_sum '[Hg6 Ge2 S8]'
_cell_volume [436.3375]
_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  0.2483  0.3352  0.5039  1
  Hg  Hg1  2  0.0000  0.8336  0.5040  1
  Ge  Ge2  2  0.0000  0.1644  0.0101  1
  S  S3  4  0.2481  0.6648  0.6204  1
  S  S4  2  0.0000  0.1641  0.6313  1
  S  S5  2  0.0000  0.8258  0.1213  1
]