data_[Hg16Bi4Se8Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7286]
_cell_length_b [10.6830]
_cell_length_c [16.9768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg4BiSe2Cl5]
_chemical_formula_sum '[Hg16 Bi4 Se8 Cl20]'
_cell_volume [1517.9307]
_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  0.1445  0.2495  0.5469  1
  Hg  Hg1  4  0.1708  0.7490  0.0496  1
  Hg  Hg2  4  0.4852  0.2458  0.4919  1
  Hg  Hg3  4  0.4887  0.0056  0.1468  1
  Bi  Bi4  4  0.0178  0.0002  0.2648  1
  Se  Se5  4  0.4564  0.2431  0.1322  1
  Se  Se6  4  0.4823  0.7332  0.6467  1
  Cl  Cl7  4  0.0638  0.2433  0.2972  1
  Cl  Cl8  4  0.1984  0.5023  0.1730  1
  Cl  Cl9  4  0.2120  0.0009  0.1967  1
  Cl  Cl10  4  0.2371  0.5368  0.4083  1
  Cl  Cl11  4  0.2646  0.5273  0.9404  1
]