data_[Li9Tl3Cl18]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.5139]
_cell_length_b [6.5139]
_cell_length_c [17.8718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li3TlCl6]
_chemical_formula_sum '[Li9 Tl3 Cl18]'
_cell_volume [656.7181]
_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  3  0.0000  0.0000  0.1525  1.0
  Li  Li1  3  0.0000  0.0000  0.3574  1.0
  Li  Li2  3  0.0000  0.0000  0.6514  1.0
  Tl  Tl3  3  0.0000  0.0000  0.8451  1.0
  Cl  Cl4  9  0.0031  0.3111  0.2498  1.0
  Cl  Cl5  9  0.0083  0.6899  0.7481  1.0
]