data_[Tm12Hg2C6S4]
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
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7371]
_cell_length_b [3.6533]
_cell_length_c [7.8254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6HgC3S2]
_chemical_formula_sum '[Tm12 Hg2 C6 S4]'
_cell_volume [453.5803]
_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
[
  Tm  Tm0  4  0.0137  0.0000  0.7086  1.0
  Tm  Tm1  4  0.1617  0.5000  0.6041  1.0
  Tm  Tm2  4  0.1813  0.5000  0.0585  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  C  C4  4  0.1694  0.0000  0.8286  1.0
  C  C5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1622  0.0000  0.3246  1.0
]