data_[Na18Sr36Tl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.3926]
_cell_length_b [13.3926]
_cell_length_c [17.2345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na6Sr12Tl]
_chemical_formula_sum '[Na18 Sr36 Tl3]'
_cell_volume [2677.0673]
_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  0.0396  0.4386  0.7031  1.0
  Sr  Sr1  18  0.0266  0.1810  0.8267  1.0
  Sr  Sr2  18  0.0555  0.8479  0.4075  1.0
  Tl  Tl3  3  0.0000  0.0000  0.0000  1.0
]