data_[Na3Tl3]
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
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5567]
_cell_length_b [4.7266]
_cell_length_c [19.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaTl]
_chemical_formula_sum '[Na3 Tl3]'
_cell_volume [590.3034]
_cell_formula_units_Z [3]
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  0.2566  0.5000  0.3937  1
  Na  Na1  1  0.0000  0.0000  0.5000  1
  Tl  Tl2  2  0.2552  0.5000  0.5773  1
  Tl  Tl3  1  0.5000  0.0000  0.5000  1
]