data_[Na12Tl4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8233]
_cell_length_b [6.3012]
_cell_length_c [10.9601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3TlO3]
_chemical_formula_sum '[Na12 Tl4 O12]'
_cell_volume [471.2210]
_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
[
  Na  Na0  4  0.1518  0.6340  0.6809  1
  Na  Na1  4  0.3684  0.6874  0.4077  1
  Na  Na2  4  0.3847  0.2495  0.3381  1
  Tl  Tl3  4  0.1638  0.1213  0.5811  1
  O  O4  4  0.1432  0.5201  0.8860  1
  O  O5  4  0.2999  0.0864  0.0411  1
  O  O6  4  0.3365  0.5579  0.2100  1
]