data_[Tl12Cu8O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0785]
_cell_length_b [7.3535]
_cell_length_c [5.5691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3(CuO2)2]
_chemical_formula_sum '[Tl12 Cu8 O16]'
_cell_volume [663.5801]
_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
[
  Tl  Tl0  8  0.1349  0.1664  0.8994  1.0
  Tl  Tl1  4  0.0000  0.3275  0.2500  1.0
  Cu  Cu2  8  0.1881  0.3921  0.4593  1.0
  O  O3  8  0.1245  0.4799  0.6629  1.0
  O  O4  8  0.2494  0.2314  0.7190  1.0
]