data_[Tm12Hg2As4S6]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4240]
_cell_length_b [3.9421]
_cell_length_c [8.0753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6HgAs2S3]
_chemical_formula_sum '[Tm12 Hg2 As4 S6]'
_cell_volume [538.0972]
_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  0.0032  0.0000  0.7346  1.0
  Tm  Tm1  4  0.1686  0.5000  0.5810  1.0
  Tm  Tm2  4  0.1710  0.5000  0.0829  1.0
  Hg  Hg3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1650  0.0000  0.3310  1.0
  S  S5  4  0.1695  0.0000  0.8306  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]