data_[Ti10H4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [9.7784]
_cell_length_b [4.2921]
_cell_length_c [5.4575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti5(HIr)2]
_chemical_formula_sum '[Ti10 H4 Ir4]'
_cell_volume [226.8368]
_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
[
  Ti  Ti0  4  0.1396  0.0000  0.5429  1
  Ti  Ti1  4  0.2000  0.5000  0.8523  1
  Ti  Ti2  2  0.0000  0.0000  0.0000  1
  Ir  Ir3  4  0.0797  0.5000  0.2795  1
  H  H4  4  0.1672  0.0000  0.8810  1
]