data_[Tl1Cu2Se2O6]
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
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9412]
_cell_length_b [6.2810]
_cell_length_c [6.2926]
_cell_angle_alpha [68.7125]
_cell_angle_beta [72.4781]
_cell_angle_gamma [63.0523]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCu2(SeO3)2]
_chemical_formula_sum '[Tl1 Cu2 Se2 O6]'
_cell_volume [192.3860]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.5000  1
  Cu  Cu1  2  0.2334  0.2393  0.0058  1
  Se  Se2  2  0.2535  0.6343  0.2341  1
  O  O3  2  0.0029  0.2101  0.6025  1
  O  O4  2  0.1319  0.5963  0.0305  1
  O  O5  2  0.3824  0.8634  0.0563  1
]