data_[Ba8U4Hg4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  U  1.3800  1.7500  0.9913
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3479]
_cell_length_b [19.0379]
_cell_length_c [13.4409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2UHgSe5]
_chemical_formula_sum '[Ba8 U4 Hg4 Se20]'
_cell_volume [1112.5785]
_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  0.1143  0.6891  1
  Ba  Ba1  4  0.0000  0.1275  0.3155  1
  U  U2  4  0.0000  0.2054  0.0144  1
  Hg  Hg3  4  0.0000  0.4559  0.4462  1
  Se  Se4  4  0.0000  0.0576  0.0614  1
  Se  Se5  4  0.0000  0.2897  0.6537  1
  Se  Se6  4  0.0000  0.3041  0.3717  1
  Se  Se7  4  0.0000  0.3516  0.0055  1
  Se  Se8  4  0.0000  0.4962  0.7666  1
]