data_[Cs18Mn6I36]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5729]
_cell_length_b [14.5729]
_cell_length_c [18.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cs3MnI6]
_chemical_formula_sum '[Cs18 Mn6 I36]'
_cell_volume [3346.0601]
_cell_formula_units_Z [6]
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  18  0.0549  0.7848  0.7109  1.0
  Mn  Mn1  3  -0.0000  0.0000  0.5000  1.0
  Mn  Mn2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0044  0.1600  0.0903  1.0
  I  I4  18  0.0375  0.8632  0.4108  1.0
]