data_[Zr4H12Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  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 [3.8531]
_cell_length_b [10.6167]
_cell_length_c [4.4307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrH3Ir]
_chemical_formula_sum '[Zr4 H12 Ir4]'
_cell_volume [181.2463]
_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
[
  Zr  Zr0  4  0.0000  0.1290  0.2500  1.0
  H  H1  8  0.0000  0.3071  0.5261  1.0
  H  H2  4  0.0000  0.0840  0.7500  1.0
  Ir  Ir3  4  0.0000  0.4201  0.2500  1.0
]