data_[Pr12Te2Ir4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Te  2.1000  1.4000  1.2933
  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 [7.6282]
_cell_length_b [13.1985]
_cell_length_c [8.4301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6TeIr2I3]
_chemical_formula_sum '[Pr12 Te2 Ir4 I6]'
_cell_volume [809.1679]
_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  0.2497  0.1843  0.1931  1.0
  Pr  Pr1  4  0.1954  0.5000  0.1914  1.0
  Te  Te2  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  4  0.0000  0.3327  0.0000  1.0
  I  I4  4  0.0000  0.1595  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]