data_[Mg3H9Ir12]
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 [R3]
_cell_length_a [4.7934]
_cell_length_b [4.7934]
_cell_length_c [13.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgH3Ir4]
_chemical_formula_sum '[Mg3 H9 Ir12]'
_cell_volume [273.6419]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0707  1
  Ir  Ir1  9  0.0039  0.6424  0.2312  1
  H  H2  9  0.0455  0.5873  0.0155  1
  Ir  Ir3  3  0.0000  0.0000  0.7401  1
]