data_[Pr2Fe2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5840]
_cell_length_b [5.4300]
_cell_length_c [5.8176]
_cell_angle_alpha [110.8894]
_cell_angle_beta [106.0779]
_cell_angle_gamma [94.0143]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrFeN3]
_chemical_formula_sum '[Pr2 Fe2 N6]'
_cell_volume [127.6778]
_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  2  0.1446  0.3519  0.7207  1
  Fe  Fe1  2  0.3620  0.1087  0.1433  1
  N  N2  2  0.2256  0.8787  0.8011  1
  N  N3  2  0.2993  0.4322  0.1782  1
  N  N4  2  0.3792  0.0055  0.4156  1
]