data_[Cs1H1Ir1Cl6]
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
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2634]
_cell_length_b [6.8179]
_cell_length_c [7.0726]
_cell_angle_alpha [88.8380]
_cell_angle_beta [88.4893]
_cell_angle_gamma [65.4365]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsHIrCl6]
_chemical_formula_sum '[Cs1 H1 Ir1 Cl6]'
_cell_volume [274.5805]
_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  0.0954  0.0405  0.9846  1.0
  Ir  Ir1  1  0.3045  0.3666  0.5014  1.0
  H  H2  1  0.7757  0.3913  0.5021  1.0
  Cl  Cl3  1  0.0429  0.6415  0.3145  1.0
  Cl  Cl4  1  0.0621  0.1811  0.4852  1.0
  Cl  Cl5  1  0.1007  0.5411  0.7746  1.0
  Cl  Cl6  1  0.5095  0.1888  0.2302  1.0
  Cl  Cl7  1  0.5447  0.5602  0.5171  1.0
  Cl  Cl8  1  0.5643  0.0891  0.6904  1.0
]