data_[Mo1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [20.5831]
_cell_length_b [4.0092]
_cell_length_c [20.5831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MoI6]
_chemical_formula_sum '[Mo1 I6]'
_cell_volume [1471.0006]
_cell_formula_units_Z [1]
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
[
  Mo  Mo0  1  0.4264  0.0000  0.4077  1
  I  I1  1  0.2761  0.0000  0.3301  1
  I  I2  1  0.4302  0.5000  0.5046  1
  I  I3  1  0.4320  0.5000  0.3144  1
  I  I4  1  0.5846  0.0000  0.4836  1
  I  I5  1  0.6459  0.0000  0.6519  1
  I  I6  1  0.7048  0.0000  0.8076  1
]