data_[Tl6O5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.7827]
_cell_length_b [6.7827]
_cell_length_c [19.0902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tl6O5]
_chemical_formula_sum '[Tl6 O5]'
_cell_volume [760.5899]
_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  3  0.0000  0.4350  0.5486  1
  Tl  Tl1  2  0.3333  0.6667  0.3854  1
  Tl  Tl2  1  0.0000  0.0000  0.5054  1
  O  O3  3  0.0000  0.6522  0.4596  1
  O  O4  2  0.3333  0.6667  0.5996  1
]