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 [Cm]
_cell_length_a [11.7270]
_cell_length_b [3.7220]
_cell_length_c [4.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaH3Ir]
_chemical_formula_sum '[Ca4 H12 Ir4]'
_cell_volume [216.2621]
_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  2  0.1995  0.0000  0.9650  1.0
  Ca  Ca1  2  0.4334  0.5000  0.4613  1.0
  H  H2  2  0.1094  0.5000  0.7950  1.0
  Ir  Ir3  2  0.1453  0.5000  0.4571  1.0
  H  H4  2  0.1526  0.0000  0.4597  1.0
  H  H5  2  0.2433  0.5000  0.2241  1.0
  H  H6  2  0.3764  0.0000  0.7341  1.0
  H  H7  2  0.3791  0.0000  0.1945  1.0
  Ir  Ir8  2  0.4790  0.0000  0.9644  1.0
  H  H9  2  0.4797  0.5000  0.9690  1.0
]