data_[Na12Mg4Tl12]
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 [C2/m]
_cell_length_a [7.9306]
_cell_length_b [10.7800]
_cell_length_c [9.9532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3MgTl3]
_chemical_formula_sum '[Na12 Mg4 Tl12]'
_cell_volume [850.4305]
_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  0.1669  0.5000  1.0
  Na  Na1  4  0.0000  0.2348  0.0000  1.0
  Na  Na2  4  0.0889  0.5000  0.3286  1.0
  Mg  Mg3  4  0.2012  0.5000  0.9690  1.0
  Tl  Tl4  8  0.2237  0.2919  0.7370  1.0
  Tl  Tl5  4  0.0352  0.0000  0.7925  1.0
]