data_[Mg4H12Ir4]
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 [P2_1/c]
_cell_length_a [5.1712]
_cell_length_b [4.7804]
_cell_length_c [9.4446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH3Ir]
_chemical_formula_sum '[Mg4 H12 Ir4]'
_cell_volume [206.8233]
_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  4  0.4877  0.7330  0.3814  1.0
  H  H1  4  0.1075  0.0485  0.1435  1.0
  H  H2  4  0.1461  0.0077  0.4230  1.0
  Ir  Ir3  4  0.1594  0.7311  0.5327  1.0
  H  H4  4  0.4800  0.6558  0.1610  1.0
]