data_[Sc80Ir16Cl144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.7832]
_cell_length_b [11.7832]
_cell_length_c [42.0263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Sc5IrCl9]
_chemical_formula_sum '[Sc80 Ir16 Cl144]'
_cell_volume [5835.1064]
_cell_formula_units_Z [16]
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
[
  Sc  Sc0  16  0.0455  0.3231  0.5304  1
  Sc  Sc1  16  0.0469  0.3582  0.6635  1
  Sc  Sc2  16  0.0501  0.3502  0.1574  1
  Sc  Sc3  16  0.0575  0.8227  0.4633  1
  Sc  Sc4  16  0.2287  0.2625  0.7206  1
  Ir  Ir5  16  0.0396  0.3781  0.7245  1
  Cl  Cl6  16  0.0452  0.3661  0.3454  1
  Cl  Cl7  16  0.0463  0.3535  0.8504  1
  Cl  Cl8  16  0.0519  0.3321  0.5928  1
  Cl  Cl9  16  0.0567  0.8330  0.1529  1
  Cl  Cl10  16  0.0609  0.3642  0.9681  1
  Cl  Cl11  16  0.0620  0.8652  0.7803  1
  Cl  Cl12  16  0.0705  0.3459  0.2144  1
  Cl  Cl13  16  0.2303  0.2592  0.2810  1
  Cl  Cl14  16  0.2453  0.2489  0.4088  1
]