data_[Rb4Mn12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.6493]
_cell_length_b [11.8347]
_cell_length_c [14.4155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb(MnI3)3]
_chemical_formula_sum '[Rb4 Mn12 I36]'
_cell_volume [2728.9661]
_cell_formula_units_Z [4]
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
[
  Rb  Rb0  4  0.3246  0.0843  0.9734  1
  Mn  Mn1  4  0.1225  0.0934  0.1661  1
  Mn  Mn2  4  0.4025  0.4358  0.8815  1
  Mn  Mn3  4  0.4795  0.1578  0.7382  1
  I  I4  4  0.0095  0.1133  0.9533  1
  I  I5  4  0.0994  0.0911  0.7411  1
  I  I6  4  0.1222  0.3007  0.2377  1
  I  I7  4  0.2788  0.0921  0.2234  1
  I  I8  4  0.2937  0.4899  0.6877  1
  I  I9  4  0.3095  0.3998  0.9630  1
  I  I10  4  0.3473  0.7829  0.0611  1
  I  I11  4  0.4964  0.7537  0.4239  1
  I  I12  4  0.4965  0.0592  0.2718  1
]