data_[Mo2I2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.6072]
_cell_length_b [3.8302]
_cell_length_c [14.8194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MoICl3]
_chemical_formula_sum '[Mo2 I2 Cl6]'
_cell_volume [1112.9130]
_cell_formula_units_Z [2]
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  2  0.5000  0.0000  0.8368  1
  I  I1  2  0.5000  0.0000  0.2003  1
  Cl  Cl2  4  0.3825  0.0000  0.8440  1
  Cl  Cl3  2  0.5000  0.0000  0.4459  1
]