data_[Ba4Hg4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9220]
_cell_length_b [4.3854]
_cell_length_c [14.8969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaHgSe2]
_chemical_formula_sum '[Ba4 Hg4 Se8]'
_cell_volume [517.5286]
_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  0.1599  0.7500  0.1491  1.0
  Hg  Hg1  4  0.1543  0.2500  0.3987  1.0
  Se  Se2  4  0.0627  0.7500  0.7313  1.0
  Se  Se3  4  0.2074  0.2500  0.9730  1.0
]