data_[Pr16Se12N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2811]
_cell_length_b [10.3128]
_cell_length_c [6.5568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr4Se3N2]
_chemical_formula_sum '[Pr16 Se12 N8]'
_cell_volume [898.0477]
_cell_formula_units_Z [4]
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  0.1265  0.1834  0.4699  1.0
  Pr  Pr1  8  0.1648  0.4205  0.9278  1.0
  Se  Se2  8  0.1157  0.1314  0.9649  1.0
  Se  Se3  4  0.0000  0.4027  0.2500  1.0
  N  N4  8  0.2055  0.3759  0.5852  1.0
]