data_[Tm12Hg4S24]
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 [Cmc2_1]
_cell_length_a [10.4736]
_cell_length_b [13.2168]
_cell_length_c [6.5547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3HgS6]
_chemical_formula_sum '[Tm12 Hg4 S24]'
_cell_volume [907.3512]
_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  0.1840  0.0980  0.5212  1
  Tm  Tm1  4  0.0000  0.4035  0.6096  1
  Hg  Hg2  4  0.0000  0.2045  0.0015  1
  S  S3  8  0.1623  0.4684  0.3181  1
  S  S4  8  0.1823  0.2722  0.7727  1
  S  S5  4  0.0000  0.0277  0.8045  1
  S  S6  4  0.0000  0.2262  0.3752  1
]