data_[Ca2Al2H16Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2446]
_cell_length_b [3.8282]
_cell_length_c [7.9517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAl(H4Ir)2]
_chemical_formula_sum '[Ca2 Al2 H16 Ir4]'
_cell_volume [251.1152]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.0000  0.0000  0.5000  1
  Al  Al1  2  0.0000  0.0000  0.0000  1
  H  H2  8  0.1217  0.3223  0.8319  1
  Ir  Ir3  4  0.0525  0.5000  0.2115  1
  H  H4  4  0.1319  0.5000  0.4450  1
  H  H5  4  0.2433  0.5000  0.2406  1
]