data_[Ce21Mn3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [16.0548]
_cell_length_b [16.0548]
_cell_length_c [10.8972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce7MnI12]
_chemical_formula_sum '[Ce21 Mn3 I36]'
_cell_volume [2432.5159]
_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
[
  Ce  Ce0  18  0.0422  0.1554  0.8556  1
  Ce  Ce1  3  0.0000  0.0000  0.5000  1
  Mn  Mn2  3  0.0000  0.0000  0.0000  1
  I  I3  18  0.0210  0.5862  0.6614  1
  I  I4  18  0.0510  0.1851  0.3366  1
]