data_[Na3Y1Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8623]
_cell_length_b [4.8623]
_cell_length_c [19.2525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Na3YTl12]
_chemical_formula_sum '[Na3 Y1 Tl12]'
_cell_volume [455.1713]
_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
[
  Na  Na0  2  0.0000  0.0000  0.2453  1
  Na  Na1  1  0.0000  0.0000  0.5000  1
  Y  Y2  1  0.0000  0.0000  0.0000  1
  Tl  Tl3  4  0.0000  0.5000  0.1226  1
  Tl  Tl4  4  0.0000  0.5000  0.3752  1
  Tl  Tl5  2  0.5000  0.5000  0.2489  1
  Tl  Tl6  1  0.5000  0.5000  0.0000  1
  Tl  Tl7  1  0.5000  0.5000  0.5000  1
]