data_[Sn4Hg2Pb6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6428]
_cell_length_b [4.3494]
_cell_length_c [8.6654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn2Hg(PbSe2)3]
_chemical_formula_sum '[Sn4 Hg2 Pb6 Se12]'
_cell_volume [681.7913]
_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
[
  Sn  Sn0  4  0.1644  0.0000  0.3319  1.0
  Hg  Hg1  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb2  4  0.1657  0.0000  0.8336  1.0
  Pb  Pb3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0003  0.0000  0.7575  1.0
  Se  Se5  4  0.1589  0.5000  0.0846  1.0
  Se  Se6  4  0.1692  0.5000  0.5789  1.0
]