data_[Bi12Ir4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9884]
_cell_length_b [6.5485]
_cell_length_c [9.5697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi3IrI]
_chemical_formula_sum '[Bi12 Ir4 I4]'
_cell_volume [685.3005]
_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
[
  Bi  Bi0  4  0.0361  0.5561  0.1809  1
  Bi  Bi1  4  0.2010  0.0843  0.0908  1
  Bi  Bi2  4  0.2563  0.5880  0.9126  1
  Ir  Ir3  4  0.0455  0.6922  0.4532  1
  I  I4  4  0.3920  0.5679  0.2832  1
]