data_[Na12Tl4O4]
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 [Imma]
_cell_length_a [4.5475]
_cell_length_b [4.6416]
_cell_length_c [22.3191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na3TlO]
_chemical_formula_sum '[Na12 Tl4 O4]'
_cell_volume [471.1045]
_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  0.0000  0.2500  0.3254  1.0
  Na  Na1  4  0.0000  0.2500  0.5842  1.0
  Na  Na2  4  0.0000  0.2500  0.7928  1.0
  Tl  Tl3  4  0.0000  0.2500  0.0429  1.0
  O  O4  4  0.0000  0.2500  0.6862  1.0
]