data_[Cs1Bi1H6Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Bi  2.0200  1.6000  1.0350
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.3699]
_cell_length_b [5.3699]
_cell_length_c [6.3884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CsBiH6Ir]
_chemical_formula_sum '[Cs1 Bi1 H6 Ir1]'
_cell_volume [159.5334]
_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  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  1  0.3333  0.6667  0.5000  1.0
  H  H2  6  0.4030  0.1171  0.6638  1.0
  Ir  Ir3  1  0.6667  0.3333  0.5000  1.0
]