data_[Ba8Er4Hg4Te20]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5632]
_cell_length_b [20.5053]
_cell_length_c [14.1095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ErHgTe5]
_chemical_formula_sum '[Ba8 Er4 Hg4 Te20]'
_cell_volume [1320.2306]
_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  0.1195  0.6924  1.0
  Ba  Ba1  4  0.0000  0.1298  0.3184  1.0
  Er  Er2  4  0.0000  0.2069  0.0148  1.0
  Hg  Hg3  4  0.0000  0.4519  0.4404  1.0
  Te  Te4  4  0.0000  0.0580  0.0600  1.0
  Te  Te5  4  0.0000  0.2927  0.6617  1.0
  Te  Te6  4  0.0000  0.3045  0.3666  1.0
  Te  Te7  4  0.0000  0.3537  0.0085  1.0
  Te  Te8  4  0.0000  0.4957  0.7611  1.0
]