data_[Tb12Hg4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7615]
_cell_length_b [11.7049]
_cell_length_c [7.5982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6Hg2S3]
_chemical_formula_sum '[Tb12 Hg4 S6]'
_cell_volume [572.5624]
_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
[
  Tb  Tb0  8  0.2492  0.1626  0.2253  1
  Tb  Tb1  4  0.2320  0.5000  0.2130  1
  Hg  Hg2  4  0.0000  0.1607  0.5000  1
  S  S3  4  0.0000  0.3270  0.0000  1
  S  S4  2  0.0000  0.0000  0.0000  1
]