data_[Ca8H24Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0002]
_cell_length_b [9.4372]
_cell_length_c [5.6542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaH3Ir]
_chemical_formula_sum '[Ca8 H24 Ir8]'
_cell_volume [414.4051]
_cell_formula_units_Z [8]
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  4  0.0000  0.1014  0.7500  1
  Ca  Ca1  4  0.0000  0.3443  0.2500  1
  H  H2  8  0.0918  0.1179  0.1503  1
  H  H3  8  0.1846  0.4986  0.0759  1
  H  H4  8  0.1928  0.2520  0.6175  1
  Ir  Ir5  8  0.1956  0.3736  0.8181  1
]