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 [Pmc2_1]
_cell_length_a [4.4584]
_cell_length_b [15.1685]
_cell_length_c [7.7327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaHgSe2]
_chemical_formula_sum '[Ba4 Hg4 Se8]'
_cell_volume [522.9431]
_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  2  0.0000  0.1011  0.0062  1.0
  Ba  Ba1  2  0.0000  0.3908  0.6830  1.0
  Hg  Hg2  2  0.5000  0.1432  0.4983  1.0
  Hg  Hg3  2  0.5000  0.3521  0.1659  1.0
  Se  Se4  2  0.0000  0.2257  0.3851  1.0
  Se  Se5  2  0.5000  0.0169  0.7301  1.0
  Se  Se6  2  0.5000  0.2609  0.8947  1.0
  Se  Se7  2  0.5000  0.4707  0.3932  1.0
]