data_[Pr12Tl2Ir4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5444]
_cell_length_b [13.0215]
_cell_length_c [8.5607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6TlIr2I3]
_chemical_formula_sum '[Pr12 Tl2 Ir4 I6]'
_cell_volume [803.7084]
_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  8  0.2494  0.1829  0.1954  1
  Pr  Pr1  4  0.1988  0.5000  0.1927  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Ir  Ir3  4  0.0000  0.3325  0.0000  1
  I  I4  4  0.0000  0.1606  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]