data_[Na10Ca2Tl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.1083]
_cell_length_b [9.1083]
_cell_length_c [10.3795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5CaTl8]
_chemical_formula_sum '[Na10 Ca2 Tl16]'
_cell_volume [861.1023]
_cell_formula_units_Z [2]
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  0.1433  0.2176  0.0703  1.0
  Na  Na1  2  0.0000  0.0000  0.5000  1.0
  Ca  Ca2  2  0.0000  0.5000  0.7500  1.0
  Tl  Tl3  8  0.0732  0.3293  0.3795  1.0
  Tl  Tl4  8  0.0887  0.1518  0.7610  1.0
]