data_[Tl12P12O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1795]
_cell_length_b [7.6540]
_cell_length_c [12.2359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlPO3]
_chemical_formula_sum '[Tl12 P12 O36]'
_cell_volume [1162.8718]
_cell_formula_units_Z [12]
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  0.0926  0.2249  0.4979  1
  Tl  Tl1  4  0.2500  0.2500  0.0000  1
  P  P2  8  0.1141  0.4664  0.2451  1
  P  P3  4  0.0000  0.1894  0.7500  1
  O  O4  8  0.0379  0.0930  0.8635  1
  O  O5  8  0.0955  0.3224  0.7471  1
  O  O6  8  0.1228  0.4196  0.1296  1
  O  O7  8  0.2002  0.4187  0.3572  1
  O  O8  4  0.0000  0.3897  0.2500  1
]