data_[Sn12Hg3Pb3Se24]
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 [R3m]
_cell_length_a [8.2194]
_cell_length_b [8.2194]
_cell_length_c [22.5385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sn4HgPbSe8]
_chemical_formula_sum '[Sn12 Hg3 Pb3 Se24]'
_cell_volume [1318.6650]
_cell_formula_units_Z [3]
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  9  0.0116  0.5058  0.5027  1.0
  Sn  Sn1  3  0.0000  0.0000  0.3692  1.0
  Hg  Hg2  3  0.0000  0.0000  0.5687  1.0
  Pb  Pb3  3  0.0000  0.0000  0.0163  1.0
  Se  Se4  9  0.1680  0.3360  0.0980  1.0
  Se  Se5  9  0.1823  0.3645  0.5789  1.0
  Se  Se6  3  0.0000  0.0000  0.2421  1.0
  Se  Se7  3  0.0000  0.0000  0.7647  1.0
]