data_[Ba4Si4Hg8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [10.4011]
_cell_length_b [10.9688]
_cell_length_c [8.3330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [BaSi(HgSe2)2]
_chemical_formula_sum '[Ba4 Si4 Hg8 Se16]'
_cell_volume [950.6909]
_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  0.0000  0.9729  1.0
  Si  Si1  4  0.0000  0.0000  0.4866  1.0
  Hg  Hg2  8  0.2500  0.2500  0.3125  1.0
  Se  Se3  8  0.0000  0.1738  0.6362  1.0
  Se  Se4  8  0.1842  0.0000  0.3216  1.0
]