data_[Ba4Sn8Hg4Se24]
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 [C2/c]
_cell_length_a [14.1981]
_cell_length_b [14.3006]
_cell_length_c [7.4396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaSn2HgSe6]
_chemical_formula_sum '[Ba4 Sn8 Hg4 Se24]'
_cell_volume [1427.9341]
_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  0.1207  0.7500  1.0
  Sn  Sn1  8  0.2016  0.4308  0.7115  1.0
  Hg  Hg2  4  0.0000  0.2837  0.2500  1.0
  Se  Se3  8  0.1114  0.0790  0.2029  1.0
  Se  Se4  8  0.1244  0.4318  0.9861  1.0
  Se  Se5  8  0.1346  0.2682  0.5683  1.0
]