data_[Na1Pr1H6Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Pr  1.1300  1.8500  1.0600
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.9189]
_cell_length_b [4.9189]
_cell_length_c [4.4353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NaPrH6Ir]
_chemical_formula_sum '[Na1 Pr1 H6 Ir1]'
_cell_volume [92.9371]
_cell_formula_units_Z [1]
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
[
  Na  Na0  1  0.3333  0.6667  0.3249  1
  Pr  Pr1  1  0.6667  0.3333  0.8464  1
  H  H2  3  0.1639  0.8361  0.7696  1
  H  H3  3  0.3332  0.1666  0.3261  1
  Ir  Ir4  1  0.0000  0.0000  0.5416  1
]