data_[In4Hg4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  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 [Cmc2_1]
_cell_length_a [4.1068]
_cell_length_b [19.3941]
_cell_length_c [12.8301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InHgPb2Se5]
_chemical_formula_sum '[In4 Hg4 Pb8 Se20]'
_cell_volume [1021.8899]
_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
[
  In  In0  4  0.0000  0.4244  0.4366  1
  Hg  Hg1  4  0.0000  0.2366  0.0489  1
  Pb  Pb2  4  0.0000  0.0906  0.6353  1
  Pb  Pb3  4  0.0000  0.1183  0.2996  1
  Se  Se4  4  0.0000  0.0550  0.0601  1
  Se  Se5  4  0.0000  0.2614  0.6962  1
  Se  Se6  4  0.0000  0.2894  0.4035  1
  Se  Se7  4  0.0000  0.3767  0.9772  1
  Se  Se8  4  0.0000  0.4955  0.2666  1
]