data_[Zn2H12Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [3.9688]
_cell_length_b [10.8296]
_cell_length_c [4.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnH6Ir]
_chemical_formula_sum '[Zn2 H12 Ir2]'
_cell_volume [211.0360]
_cell_formula_units_Z [2]
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
[
  Zn  Zn0  2  0.0000  0.0000  0.0000  1
  H  H1  8  0.0077  0.8774  0.7100  1
  H  H2  4  0.0599  0.5000  0.4215  1
  Ir  Ir3  2  0.0000  0.0000  0.5000  1
]