data_[Tl2Se2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0437]
_cell_length_b [6.4216]
_cell_length_c [6.9787]
_cell_angle_alpha [76.2285]
_cell_angle_beta [86.9883]
_cell_angle_gamma [86.4685]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlSeO3]
_chemical_formula_sum '[Tl2 Se2 O6]'
_cell_volume [218.9493]
_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
[
  Tl  Tl0  1  0.7758  0.6382  0.1018  1.0
  Tl  Tl1  1  0.8723  0.2323  0.6783  1.0
  Se  Se2  1  0.2022  0.0799  0.2235  1.0
  Se  Se3  1  0.3475  0.7213  0.6321  1.0
  O  O4  1  0.1040  0.8594  0.4643  1.0
  O  O5  1  0.1043  0.3012  0.3012  1.0
  O  O6  1  0.1724  0.5477  0.7988  1.0
  O  O7  1  0.4763  0.9029  0.7295  1.0
  O  O8  1  0.5645  0.5997  0.5020  1.0
  O  O9  1  0.9573  0.0285  0.0903  1.0
]