data_[Cs1H1Ir1F6]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9639]
_cell_length_b [5.8141]
_cell_length_c [6.0909]
_cell_angle_alpha [78.1546]
_cell_angle_beta [79.7754]
_cell_angle_gamma [66.7678]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsHIrF6]
_chemical_formula_sum '[Cs1 H1 Ir1 F6]'
_cell_volume [157.1826]
_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  0.8441  0.8811  0.9999  1.0
  Ir  Ir1  1  0.3468  0.3650  0.4758  1.0
  H  H2  1  0.7224  0.5234  0.6353  1.0
  F  F3  1  0.2174  0.2758  0.2358  1.0
  F  F4  1  0.2908  0.0952  0.7042  1.0
  F  F5  1  0.3973  0.6509  0.2665  1.0
  F  F6  1  0.5193  0.4696  0.7125  1.0
  F  F7  1  0.7478  0.1447  0.3982  1.0
  F  F8  1  0.9139  0.5945  0.5718  1.0
]