data_[Mg12H24Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8224]
_cell_length_b [10.6429]
_cell_length_c [4.4242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mg3H6Ir]
_chemical_formula_sum '[Mg12 H24 Ir4]'
_cell_volume [368.3277]
_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
[
  Mg  Mg0  8  0.1994  0.3787  0.2500  1.0
  Mg  Mg1  4  0.0000  0.1120  0.2500  1.0
  H  H2  8  0.1637  0.0000  0.0000  1.0
  H  H3  8  0.2130  0.3098  0.7500  1.0
  H  H4  4  0.0000  0.1421  0.7500  1.0
  Ir  Ir5  4  0.0000  0.2993  0.7500  1.0
  H  H6  4  0.0000  0.4549  0.7500  1.0
]