data_[H4Ir4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.5705]
_cell_length_b [6.7452]
_cell_length_c [6.5120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [HIrS2]
_chemical_formula_sum '[H4 Ir4 S8]'
_cell_volume [252.2390]
_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
[
  Ir  Ir0  4  0.2486  0.3717  0.2630  1
  H  H1  4  0.3077  0.2093  0.7174  1
  S  S2  4  0.0172  0.4020  0.8530  1
  S  S3  4  0.4337  0.3559  0.6839  1
]