data_[Na4Tl4F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8319]
_cell_length_b [5.4124]
_cell_length_c [8.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0369]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTlF3]
_chemical_formula_sum '[Na4 Tl4 F12]'
_cell_volume [304.9340]
_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  0.4969  0.7369  0.4033  1.0
  Tl  Tl1  4  0.0750  0.6959  0.9386  1.0
  F  F2  4  0.1506  0.5277  0.7026  1.0
  F  F3  4  0.2266  0.0056  0.8760  1.0
  F  F4  4  0.4040  0.6131  0.1132  1.0
]