data_[Mn6I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2021]
_cell_length_b [4.1572]
_cell_length_c [22.7796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnI2]
_chemical_formula_sum '[Mn6 I12]'
_cell_volume [678.6211]
_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  4  0.0486  0.5000  0.6662  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.1412  0.0000  0.4068  1.0
  I  I3  4  0.1437  0.5000  0.9270  1.0
  I  I4  4  0.2383  0.0000  0.7392  1.0
]