data_[Na36Ca3Tl18]
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 [R-3]
_cell_length_a [11.6932]
_cell_length_b [11.6932]
_cell_length_c [14.9558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na12CaTl6]
_chemical_formula_sum '[Na36 Ca3 Tl18]'
_cell_volume [1770.9682]
_cell_formula_units_Z [3]
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  18  0.0361  0.8399  0.8074  1
  Na  Na1  18  0.0625  0.2221  0.4146  1
  Ca  Ca2  3  0.0000  0.0000  0.0000  1
  Tl  Tl3  18  0.0251  0.5850  0.7036  1
]