data_[Ba6Sr2Tl4Cu4Hg2O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  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 [I4mm]
_cell_length_a [3.9006]
_cell_length_b [3.9006]
_cell_length_c [42.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ba3SrTl2Cu2HgO10]
_chemical_formula_sum '[Ba6 Sr2 Tl4 Cu4 Hg2 O20]'
_cell_volume [653.9270]
_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  2  0.0000  0.0000  0.4303  1.0
  Ba  Ba1  2  0.0000  0.0000  0.5686  1.0
  Ba  Ba2  2  0.0000  0.0000  0.6584  1.0
  Sr  Sr3  2  0.0000  0.0000  0.3445  1.0
  Tl  Tl4  2  0.0000  0.0000  0.2242  1.0
  Tl  Tl5  2  0.0000  0.0000  0.7777  1.0
  Cu  Cu6  2  0.0000  0.0000  0.1140  1.0
  Cu  Cu7  2  0.0000  0.0000  0.8839  1.0
  Hg  Hg8  2  0.0000  0.0000  0.9998  1.0
  O  O9  4  0.0000  0.5000  0.1129  1.0
  O  O10  4  0.0000  0.5000  0.3849  1.0
  O  O11  2  0.0000  0.0000  0.0466  1.0
  O  O12  2  0.0000  0.0000  0.1767  1.0
  O  O13  2  0.0000  0.0000  0.2727  1.0
  O  O14  2  0.0000  0.0000  0.7288  1.0
  O  O15  2  0.0000  0.0000  0.8253  1.0
  O  O16  2  0.0000  0.0000  0.9529  1.0
]