data_[Cs3Mn12Tl9I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [R32]
_cell_length_a [17.1551]
_cell_length_b [17.1551]
_cell_length_c [13.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsMn4(TlI4)3]
_chemical_formula_sum '[Cs3 Mn12 Tl9 I36]'
_cell_volume [3409.3973]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  9  0.0000  0.4464  0.5000  1.0
  Mn  Mn2  3  0.0000  0.0000  0.5000  1.0
  Tl  Tl3  9  0.0000  0.5468  0.0000  1.0
  I  I4  18  0.0364  0.2139  0.1631  1.0
  I  I5  9  0.0000  0.5990  0.5000  1.0
  I  I6  9  0.0000  0.8478  0.5000  1.0
]