data_[Ba8Hg4Sb4Se20]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2975]
_cell_length_b [20.0179]
_cell_length_c [12.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HgSbSe5]
_chemical_formula_sum '[Ba8 Hg4 Sb4 Se20]'
_cell_volume [1111.9984]
_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  0.1137  0.6994  1.0
  Ba  Ba1  4  0.0000  0.1226  0.3109  1.0
  Hg  Hg2  4  0.0000  0.4528  0.4462  1.0
  Sb  Sb3  4  0.0000  0.2208  0.0159  1.0
  Se  Se4  4  0.0000  0.0769  0.0553  1.0
  Se  Se5  4  0.0000  0.2770  0.6650  1.0
  Se  Se6  4  0.0000  0.2880  0.3620  1.0
  Se  Se7  4  0.0000  0.3573  0.0070  1.0
  Se  Se8  4  0.0000  0.4980  0.7623  1.0
]