data_[Tm12Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5973]
_cell_length_b [12.4199]
_cell_length_c [9.7684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tm3HgS2]
_chemical_formula_sum '[Tm12 Hg4 S8]'
_cell_volume [557.7471]
_cell_formula_units_Z [4]
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
[
  Tm  Tm0  8  0.0000  0.3622  0.5535  1
  Tm  Tm1  4  0.0000  0.1045  0.7500  1
  Hg  Hg2  4  0.0000  0.2299  0.2500  1
  S  S3  4  0.0000  0.0000  0.0000  1
  S  S4  4  0.0000  0.4882  0.2500  1
]