data_[Tl20V12O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [8.4594]
_cell_length_b [8.4594]
_cell_length_c [19.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Tl5V3O10]
_chemical_formula_sum '[Tl20 V12 O40]'
_cell_volume [1401.3636]
_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  0.0004  0.9713  0.6063  1
  Tl  Tl1  8  0.0071  0.4779  0.8695  1
  Tl  Tl2  4  0.2410  0.2410  0.5000  1
  V  V3  8  0.2301  0.2321  0.2671  1
  V  V4  4  0.1902  0.8098  0.2500  1
  O  O5  8  0.0194  0.2272  0.7592  1
  O  O6  8  0.0660  0.3269  0.2365  1
  O  O7  8  0.0992  0.8209  0.0117  1
  O  O8  8  0.2186  0.2397  0.9294  1
  O  O9  8  0.2305  0.2447  0.3547  1
]