data_[Pr12Ir4Se6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9120]
_cell_length_b [4.1996]
_cell_length_c [8.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Ir2Se3I]
_chemical_formula_sum '[Pr12 Ir4 Se6 I2]'
_cell_volume [689.9847]
_cell_formula_units_Z [2]
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
[
  Pr  Pr0  4  0.0140  0.0000  0.2842  1
  Pr  Pr1  4  0.1730  0.5000  0.5751  1
  Pr  Pr2  4  0.1805  0.5000  0.1221  1
  Ir  Ir3  4  0.1693  0.0000  0.3382  1
  Se  Se4  4  0.1560  0.0000  0.8426  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  I  I6  2  0.0000  0.5000  0.0000  1
]