data_[Cs1H1I1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7998]
_cell_length_b [7.3014]
_cell_length_c [7.5431]
_cell_angle_alpha [92.8659]
_cell_angle_beta [98.5239]
_cell_angle_gamma [116.1174]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsHICl6]
_chemical_formula_sum '[Cs1 H1 I1 Cl6]'
_cell_volume [329.7339]
_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
[
  Cs  Cs0  1  0.9113  0.1527  0.0743  1.0
  H  H1  1  0.7773  0.5713  0.3415  1.0
  I  I2  1  0.3912  0.4830  0.6887  1.0
  Cl  Cl3  1  0.3459  0.6468  0.9678  1.0
  Cl  Cl4  1  0.4001  0.1640  0.8925  1.0
  Cl  Cl5  1  0.4404  0.3342  0.3978  1.0
  Cl  Cl6  1  0.7981  0.7078  0.7581  1.0
  Cl  Cl7  1  0.9586  0.6768  0.2791  1.0
  Cl  Cl8  1  0.9772  0.2632  0.5999  1.0
]