data_[Li9Mn3Tl9I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8287]
_cell_length_b [8.8287]
_cell_length_c [24.4672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3MnTl3I8]
_chemical_formula_sum '[Li9 Mn3 Tl9 I24]'
_cell_volume [1651.6308]
_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  0.0000  1.0
  Mn  Mn1  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  9  0.0000  0.5000  0.5000  1.0
  I  I3  18  0.0107  0.5053  0.7328  1.0
  I  I4  6  0.0000  0.0000  0.2660  1.0
]