data_[Hf12Ir4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8894]
_cell_length_b [6.6480]
_cell_length_c [10.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hf6Ir2S]
_chemical_formula_sum '[Hf12 Ir4 S2]'
_cell_volume [362.6016]
_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
[
  Hf  Hf0  4  0.0857  0.1966  0.4356  1.0
  Hf  Hf1  4  0.2751  0.6596  0.4402  1.0
  Hf  Hf2  4  0.3976  0.0354  0.2413  1.0
  Ir  Ir3  4  0.1654  0.1170  0.7360  1.0
  S  S4  2  0.5000  0.0000  0.5000  1.0
]