data_[Ba32Sn32Hg32Se128]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [22.8074]
_cell_length_b [23.1796]
_cell_length_c [13.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [BaSnHgSe4]
_chemical_formula_sum '[Ba32 Sn32 Hg32 Se128]'
_cell_volume [7264.9742]
_cell_formula_units_Z [32]
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  16  0.0009  0.2481  0.0005  1
  Ba  Ba1  8  0.0000  0.0000  0.0025  1
  Ba  Ba2  8  0.0000  0.0000  0.4990  1
  Sn  Sn3  16  0.0663  0.1254  0.2123  1
  Sn  Sn4  16  0.1122  0.1245  0.7554  1
  Hg  Hg5  16  0.0750  0.3744  0.2850  1
  Hg  Hg6  16  0.1120  0.3747  0.7549  1
  Se  Se7  16  0.0321  0.3758  0.6176  1
  Se  Se8  16  0.0327  0.1236  0.8847  1
  Se  Se9  16  0.0363  0.1264  0.3910  1
  Se  Se10  16  0.0404  0.3743  0.1032  1
  Se  Se11  16  0.1192  0.2117  0.6400  1
  Se  Se12  16  0.1197  0.0380  0.6380  1
  Se  Se13  16  0.1202  0.0378  0.1404  1
  Se  Se14  16  0.1205  0.2120  0.1373  1
]