data_[Ba8Tb4Hg4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tb  1.1000  1.7500  0.9815
  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 [4.3303]
_cell_length_b [19.1159]
_cell_length_c [13.3424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TbHgSe5]
_chemical_formula_sum '[Ba8 Tb4 Hg4 Se20]'
_cell_volume [1104.4634]
_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  0.1185  0.6899  1.0
  Ba  Ba1  4  0.0000  0.1315  0.3170  1.0
  Tb  Tb2  4  0.0000  0.2062  0.0130  1.0
  Hg  Hg3  4  0.0000  0.4583  0.4455  1.0
  Se  Se4  4  0.0000  0.0546  0.0623  1.0
  Se  Se5  4  0.0000  0.2930  0.6584  1.0
  Se  Se6  4  0.0000  0.3081  0.3666  1.0
  Se  Se7  4  0.0000  0.3531  0.0069  1.0
  Se  Se8  4  0.0000  0.4952  0.7643  1.0
]