data_[Ba8Er4Hg4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  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 [4.2999]
_cell_length_b [19.1117]
_cell_length_c [13.2955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ErHgSe5]
_chemical_formula_sum '[Ba8 Er4 Hg4 Se20]'
_cell_volume [1092.5977]
_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  0.1191  0.6908  1.0
  Ba  Ba1  4  0.0000  0.1319  0.3165  1.0
  Er  Er2  4  0.0000  0.2071  0.0134  1.0
  Hg  Hg3  4  0.0000  0.4580  0.4449  1.0
  Se  Se4  4  0.0000  0.0578  0.0618  1.0
  Se  Se5  4  0.0000  0.2926  0.6566  1.0
  Se  Se6  4  0.0000  0.3069  0.3688  1.0
  Se  Se7  4  0.0000  0.3523  0.0071  1.0
  Se  Se8  4  0.0000  0.4952  0.7641  1.0
]