data_[Pr24Ir3Se12S9]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4073]
_cell_length_b [8.4073]
_cell_length_c [20.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr8IrSe4S3]
_chemical_formula_sum '[Pr24 Ir3 Se12 S9]'
_cell_volume [1273.2382]
_cell_formula_units_Z [3]
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  18  0.0060  0.5030  0.7442  1
  Pr  Pr1  6  0.0000  0.0000  0.2554  1
  Ir  Ir2  3  -0.0000  -0.0000  0.0000  1
  Se  Se3  9  0.0000  0.5000  0.5000  1
  Se  Se4  3  -0.0000  -0.0000  0.5000  1
  S  S5  9  0.0000  0.5000  0.0000  1
]