data_[Ca4H12Ir4]
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/m]
_cell_length_a [12.1117]
_cell_length_b [3.0476]
_cell_length_c [5.5789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaH3Ir]
_chemical_formula_sum '[Ca4 H12 Ir4]'
_cell_volume [204.2639]
_cell_formula_units_Z [4]
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  0.1441  0.0000  0.2159  1
  H  H1  4  0.0377  0.0000  0.8118  1
  Ir  Ir2  4  0.0889  0.5000  0.6946  1
  H  H3  4  0.1633  0.0000  0.6233  1
  H  H4  4  0.1865  0.5000  0.9411  1
]