data_[Tl3Cl3O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8141]
_cell_length_b [10.0609]
_cell_length_c [19.4609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tl3Cl3O2]
_chemical_formula_sum '[Tl3 Cl3 O2]'
_cell_volume [746.7778]
_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  2  0.0000  0.3028  0.4719  1
  Tl  Tl1  1  0.5000  0.0000  0.5412  1
  Cl  Cl2  2  0.5000  0.2264  0.5992  1
  Cl  Cl3  1  0.5000  0.5000  0.3700  1
  O  O4  1  0.0000  0.0000  0.4888  1
  O  O5  1  0.5000  0.5000  0.4578  1
]