data_[Li9Tl9Fe3Cl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6835]
_cell_length_b [7.6835]
_cell_length_c [22.2019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Tl3FeCl8]
_chemical_formula_sum '[Li9 Tl9 Fe3 Cl24]'
_cell_volume [1135.1057]
_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
[
  Li  Li0  9  0.0000  0.5000  0.5000  1
  Tl  Tl1  9  0.0000  0.5000  0.0000  1
  Fe  Fe2  3  0.0000  0.0000  0.5000  1
  Cl  Cl3  18  0.0158  0.5079  0.2282  1
  Cl  Cl4  6  0.0000  0.0000  0.2291  1
]