data_[Ba8Hg4Te4Se20]
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
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3656]
_cell_length_b [19.5084]
_cell_length_c [13.1492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2HgTeSe5]
_chemical_formula_sum '[Ba8 Hg4 Te4 Se20]'
_cell_volume [1119.8611]
_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  0.1093  0.6911  1.0
  Ba  Ba1  4  0.0000  0.1245  0.3084  1.0
  Hg  Hg2  4  0.0000  0.4525  0.4509  1.0
  Te  Te3  4  0.0000  0.2172  0.0147  1.0
  Se  Se4  4  0.0000  0.0666  0.0613  1.0
  Se  Se5  4  0.0000  0.2779  0.6590  1.0
  Se  Se6  4  0.0000  0.2936  0.3677  1.0
  Se  Se7  4  0.0000  0.3558  0.0021  1.0
  Se  Se8  4  0.0000  0.4974  0.7687  1.0
]