data_[Cs1Cu1I1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9769]
_cell_length_b [6.3781]
_cell_length_c [9.3852]
_cell_angle_alpha [90.2392]
_cell_angle_beta [94.4227]
_cell_angle_gamma [106.9264]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsCuICl6]
_chemical_formula_sum '[Cs1 Cu1 I1 Cl6]'
_cell_volume [341.1221]
_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  0.9787  0.0322  0.9256  1.0
  Cu  Cu1  1  0.5536  0.3442  0.6679  1.0
  I  I2  1  0.4642  0.6498  0.3466  1.0
  Cl  Cl3  1  0.1324  0.5777  0.1614  1.0
  Cl  Cl4  1  0.2708  0.2847  0.4742  1.0
  Cl  Cl5  1  0.4339  0.9928  0.7233  1.0
  Cl  Cl6  1  0.6806  0.0059  0.2534  1.0
  Cl  Cl7  1  0.7023  0.4626  0.8886  1.0
  Cl  Cl8  1  0.7836  0.6500  0.5592  1.0
]