data_[Ba8Hg4Bi4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3190]
_cell_length_b [19.8483]
_cell_length_c [13.0991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HgBiSe5]
_chemical_formula_sum '[Ba8 Hg4 Bi4 Se20]'
_cell_volume [1122.9168]
_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
[
  Ba  Ba0  4  0.0000  0.1104  0.6901  1.0
  Ba  Ba1  4  0.0000  0.1245  0.3107  1.0
  Hg  Hg2  4  0.0000  0.4588  0.4506  1.0
  Bi  Bi3  4  0.0000  0.2187  0.0147  1.0
  Se  Se4  4  0.0000  0.0596  0.0628  1.0
  Se  Se5  4  0.0000  0.2777  0.6709  1.0
  Se  Se6  4  0.0000  0.2941  0.3541  1.0
  Se  Se7  4  0.0000  0.3592  0.0036  1.0
  Se  Se8  4  0.0000  0.4971  0.7665  1.0
]