data_[Pr24C9N3Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5728]
_cell_length_b [7.5728]
_cell_length_c [21.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr8C3NCl4]
_chemical_formula_sum '[Pr24 C9 N3 Cl12]'
_cell_volume [1077.3091]
_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  0.0024  0.5012  0.2301  1.0
  Pr  Pr1  6  0.0000  0.0000  0.2308  1.0
  C  C2  9  0.0000  0.5000  0.5000  1.0
  N  N3  3  -0.0000  -0.0000  0.5000  1.0
  Cl  Cl4  9  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  3  0.0000  0.0000  0.0000  1.0
]