data_[Na9Li9Mn3I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Li  0.9800  1.4500  0.9000
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7203]
_cell_length_b [8.7203]
_cell_length_c [22.1797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3Li3MnI8]
_chemical_formula_sum '[Na9 Li9 Mn3 I24]'
_cell_volume [1460.6434]
_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
[
  Na  Na0  9  0.0000  0.5000  0.5000  1
  Li  Li1  9  0.0000  0.5000  0.0000  1
  Mn  Mn2  3  -0.0000  -0.0000  0.0000  1
  I  I3  18  0.0101  0.5051  0.7407  1
  I  I4  6  0.0000  0.0000  0.2568  1
]