data_[Ca6Tl18I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.0828]
_cell_length_b [14.0828]
_cell_length_c [16.4260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca(TlI2)3]
_chemical_formula_sum '[Ca6 Tl18 I36]'
_cell_volume [2821.2375]
_cell_formula_units_Z [6]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Ca  Ca1  3  0.0000  0.0000  0.5000  1
  Tl  Tl2  18  0.0619  0.7921  0.6961  1
  I  I3  18  0.0098  0.8163  0.8956  1
  I  I4  18  0.0414  0.8446  0.3880  1
]