data_[Na12Tl12Sb8]
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
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.8561]
_cell_length_b [11.4886]
_cell_length_c [18.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na3Tl3Sb2]
_chemical_formula_sum '[Na12 Tl12 Sb8]'
_cell_volume [1023.6251]
_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  8  0.0000  0.0625  0.6148  1.0
  Na  Na1  4  0.0000  0.3180  0.7500  1.0
  Tl  Tl2  8  0.0000  0.3649  0.5309  1.0
  Tl  Tl3  4  0.0000  0.4064  0.2500  1.0
  Sb  Sb4  8  0.0000  0.2277  0.1248  1.0
]