data_[Tb80Ir16Br144]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.0662]
_cell_length_b [13.0662]
_cell_length_c [46.4308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Tb5IrBr9]
_chemical_formula_sum '[Tb80 Ir16 Br144]'
_cell_volume [7926.9665]
_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
[
  Tb  Tb0  16  0.0458  0.3587  0.1641  1
  Tb  Tb1  16  0.0460  0.3205  0.0304  1
  Tb  Tb2  16  0.0506  0.3483  0.6582  1
  Tb  Tb3  16  0.0510  0.8386  0.9665  1
  Tb  Tb4  16  0.2247  0.2639  0.2211  1
  Ir  Ir5  16  0.0411  0.3694  0.2227  1
  Br  Br6  16  0.0466  0.3633  0.8446  1
  Br  Br7  16  0.0478  0.3496  0.3502  1
  Br  Br8  16  0.0533  0.3354  0.0936  1
  Br  Br9  16  0.0578  0.3633  0.4681  1
  Br  Br10  16  0.0587  0.3365  0.5966  1
  Br  Br11  16  0.0604  0.3646  0.9689  1
  Br  Br12  16  0.0718  0.8446  0.5333  1
  Br  Br13  16  0.2352  0.2618  0.7823  1
  Br  Br14  16  0.2454  0.2486  0.9081  1
]