data_[Ba4Ga4Hg8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [10.6458]
_cell_length_b [10.6745]
_cell_length_c [8.2815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [BaGa(HgSe2)2]
_chemical_formula_sum '[Ba4 Ga4 Hg8 Se16]'
_cell_volume [941.1013]
_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  0.0022  1.0
  Ga  Ga1  4  0.0000  0.0000  0.5012  1.0
  Hg  Hg2  8  0.2500  0.2500  0.2446  1.0
  Se  Se3  8  0.0000  0.1913  0.3367  1.0
  Se  Se4  8  0.1917  0.0000  0.6668  1.0
]