data_[Na18Er3Tl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.3059]
_cell_length_b [12.3059]
_cell_length_c [13.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na6ErTl12]
_chemical_formula_sum '[Na18 Er3 Tl36]'
_cell_volume [1746.9515]
_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  0.0163  0.5948  0.7149  1.0
  Er  Er1  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  18  0.0435  0.8591  0.8194  1.0
  Tl  Tl3  18  0.0547  0.1918  0.4028  1.0
]