data_[Cs6Mo4Cl18]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.3899]
_cell_length_b [7.3899]
_cell_length_c [17.8548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Mo2Cl9]
_chemical_formula_sum '[Cs6 Mo4 Cl18]'
_cell_volume [844.4265]
_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  0.3333  0.6667  0.0720  1
  Cs  Cs1  2  0.0000  0.0000  0.2500  1
  Mo  Mo2  4  0.3333  0.6667  0.6721  1
  Cl  Cl3  12  0.1785  0.3571  0.5950  1
  Cl  Cl4  6  0.0101  0.5050  0.7500  1
]