data_[Ba8Sn4Hg4Se20]
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 [Cmc2_1]
_cell_length_a [4.3079]
_cell_length_b [20.5362]
_cell_length_c [12.8444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnHgSe5]
_chemical_formula_sum '[Ba8 Sn4 Hg4 Se20]'
_cell_volume [1136.3046]
_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  0.1211  0.3006  1
  Ba  Ba1  4  0.0000  0.1247  0.6812  1
  Sn  Sn2  4  0.0000  0.4325  0.4425  1
  Hg  Hg3  4  0.0000  0.2375  0.0417  1
  Se  Se4  4  0.0000  0.0351  0.0556  1
  Se  Se5  4  0.0000  0.2893  0.6689  1
  Se  Se6  4  0.0000  0.3172  0.3727  1
  Se  Se7  4  0.0000  0.3622  0.9909  1
  Se  Se8  4  0.0000  0.4951  0.2698  1
]