data_[Cs4Mo2I2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [C2]
_cell_length_a [12.1076]
_cell_length_b [7.3104]
_cell_length_c [8.9517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cs2MoICl6]
_chemical_formula_sum '[Cs4 Mo2 I2 Cl12]'
_cell_volume [746.4446]
_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
[
  Cs  Cs0  4  0.2016  0.8421  0.7643  1.0
  Mo  Mo1  2  0.0000  0.3396  0.5000  1.0
  I  I2  2  0.0000  0.6136  0.0000  1.0
  Cl  Cl3  4  0.0845  0.1072  0.3842  1.0
  Cl  Cl4  4  0.0912  0.5685  0.3980  1.0
  Cl  Cl5  4  0.1642  0.3361  0.7391  1.0
]