data_[Hg4Sb4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1231]
_cell_length_b [18.6798]
_cell_length_c [13.2571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HgSbPb2Se5]
_chemical_formula_sum '[Hg4 Sb4 Pb8 Se20]'
_cell_volume [1021.0396]
_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
[
  Hg  Hg0  4  0.0000  0.4362  0.4421  1.0
  Sb  Sb1  4  0.0000  0.2368  0.0327  1.0
  Pb  Pb2  4  0.0000  0.0783  0.6479  1.0
  Pb  Pb3  4  0.0000  0.1275  0.2997  1.0
  Se  Se4  4  0.0000  0.0723  0.0684  1.0
  Se  Se5  4  0.0000  0.2534  0.6876  1.0
  Se  Se6  4  0.0000  0.2845  0.3872  1.0
  Se  Se7  4  0.0000  0.3764  0.9865  1.0
  Se  Se8  4  0.0000  0.4970  0.7718  1.0
]