data_[Ba4Tl4Cu4Hg2O16]
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 [I4mm]
_cell_length_a [3.9121]
_cell_length_b [3.9121]
_cell_length_c [29.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ba2Tl2Cu2HgO8]
_chemical_formula_sum '[Ba4 Tl4 Cu4 Hg2 O16]'
_cell_volume [453.7142]
_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  0.3728  1.0
  Ba  Ba1  2  0.0000  0.0000  0.6241  1.0
  Tl  Tl2  2  0.0000  0.0000  0.2137  1.0
  Tl  Tl3  2  0.0000  0.0000  0.4995  1.0
  Cu  Cu4  2  0.0000  0.0000  0.0557  1.0
  Cu  Cu5  2  0.0000  0.0000  0.9425  1.0
  Hg  Hg6  2  0.0000  0.0000  0.7882  1.0
  O  O7  4  0.0000  0.5000  0.0511  1.0
  O  O8  4  0.0000  0.5000  0.4501  1.0
  O  O9  2  0.0000  0.0000  0.1437  1.0
  O  O10  2  0.0000  0.0000  0.2822  1.0
  O  O11  2  0.0000  0.0000  0.7153  1.0
  O  O12  2  0.0000  0.0000  0.8600  1.0
]