data_[Mn6In18I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.8352]
_cell_length_b [13.8352]
_cell_length_c [15.4272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mn(InI2)3]
_chemical_formula_sum '[Mn6 In18 I36]'
_cell_volume [2557.3291]
_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
[
  Mn  Mn0  3  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  3  0.0000  0.0000  0.5000  1.0
  In  In2  18  0.0514  0.7759  0.6938  1.0
  I  I3  18  0.0253  0.8440  0.8948  1.0
  I  I4  18  0.0280  0.8465  0.3918  1.0
]