data_[Ba8Tl4Cu4Hg2O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9208]
_cell_length_b [3.9208]
_cell_length_c [43.5247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba4Tl2Cu2HgO10]
_chemical_formula_sum '[Ba8 Tl4 Cu4 Hg2 O20]'
_cell_volume [669.0741]
_cell_formula_units_Z [2]
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  0.0000  0.3420  1.0
  Ba  Ba1  4  0.0000  0.0000  0.4309  1.0
  Tl  Tl2  4  0.0000  0.0000  0.2239  1.0
  Cu  Cu3  4  0.0000  0.0000  0.1139  1.0
  Hg  Hg4  2  0.0000  0.0000  0.0000  1.0
  O  O5  8  0.0000  0.5000  0.1133  1.0
  O  O6  4  0.0000  0.0000  0.0463  1.0
  O  O7  4  0.0000  0.0000  0.1773  1.0
  O  O8  4  0.0000  0.0000  0.2716  1.0
]