data_[La21Tl3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [16.6647]
_cell_length_b [16.6647]
_cell_length_c [10.7424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La7TlI12]
_chemical_formula_sum '[La21 Tl3 I36]'
_cell_volume [2583.5864]
_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
[
  La  La0  18  0.0488  0.1697  0.8273  1
  La  La1  3  0.0000  0.0000  0.5000  1
  Tl  Tl2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0287  0.5899  0.6667  1
  I  I4  18  0.0538  0.1892  0.3456  1
]