data_[Mn12Ni4I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.4538]
_cell_length_b [9.9915]
_cell_length_c [14.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mn3NiI9]
_chemical_formula_sum '[Mn12 Ni4 I36]'
_cell_volume [2177.2481]
_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
[
  Mn  Mn0  4  0.1237  0.0709  0.6804  1
  Mn  Mn1  4  0.3844  0.3865  0.3295  1
  Mn  Mn2  4  0.4883  0.0460  0.2326  1
  Ni  Ni3  4  0.2549  0.2801  0.5058  1
  I  I4  4  0.0053  0.2669  0.6083  1
  I  I5  4  0.0532  0.1252  0.0125  1
  I  I6  4  0.1168  0.4491  0.4420  1
  I  I7  4  0.1525  0.0643  0.3619  1
  I  I8  4  0.2501  0.1860  0.6881  1
  I  I9  4  0.2518  0.5865  0.8325  1
  I  I10  4  0.3639  0.1383  0.2466  1
  I  I11  4  0.3756  0.4623  0.6716  1
  I  I12  4  0.3972  0.1378  0.5663  1
]