data_[Al8Ir4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.9540]
_cell_length_b [18.7278]
_cell_length_c [4.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Al2IrS]
_chemical_formula_sum '[Al8 Ir4 S4]'
_cell_volume [243.6750]
_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
[
  Al  Al0  4  0.0000  0.0587  0.2500  1
  Al  Al1  4  0.0000  0.1709  0.7500  1
  Ir  Ir2  4  0.0000  0.4409  0.2500  1
  S  S3  4  0.0000  0.2162  0.2500  1
]