data_[Na8Mg4Tl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.1314]
_cell_length_b [15.3908]
_cell_length_c [8.1652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Na2MgTl3]
_chemical_formula_sum '[Na8 Mg4 Tl12]'
_cell_volume [644.8641]
_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  0.3345  0.5000  1
  Na  Na1  2  0.0000  0.0000  0.0000  1
  Na  Na2  2  0.0000  0.0000  0.5000  1
  Mg  Mg3  4  0.0000  0.3318  0.0000  1
  Tl  Tl4  8  0.0000  0.1687  0.2367  1
  Tl  Tl5  4  0.0000  0.5000  0.2372  1
]