data_[Mn3I6]
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 [P1]
_cell_length_a [7.2402]
_cell_length_b [18.7900]
_cell_length_c [18.7900]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnI2]
_chemical_formula_sum '[Mn3 I6]'
_cell_volume [2213.7739]
_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
[
  Mn  Mn0  1  0.4182  0.0240  0.6053  1
  Mn  Mn1  1  0.4675  0.9884  0.4073  1
  Mn  Mn2  1  0.9881  0.9792  0.4617  1
  I  I3  1  0.1074  0.9352  0.5761  1
  I  I4  1  0.1912  0.8879  0.3172  1
  I  I5  1  0.2651  0.1140  0.5327  1
  I  I6  1  0.6113  0.1093  0.7328  1
  I  I7  1  0.6367  0.9011  0.4705  1
  I  I8  1  0.7750  0.0610  0.3965  1
]