data_[Pr2Ta6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6614]
_cell_length_b [3.2030]
_cell_length_c [9.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(TaN2)3]
_chemical_formula_sum '[Pr2 Ta6 N12]'
_cell_volume [239.9422]
_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  0.0776  0.2500  0.7014  1
  Ta  Ta1  2  0.1645  0.2500  0.0861  1
  Ta  Ta2  2  0.3250  0.7500  0.4963  1
  Ta  Ta3  2  0.4931  0.2500  0.8288  1
  N  N4  2  0.0733  0.7500  0.9112  1
  N  N5  2  0.1535  0.2500  0.4545  1
  N  N6  2  0.2427  0.7500  0.2233  1
  N  N7  2  0.3197  0.7500  0.7354  1
  N  N8  2  0.3837  0.2500  0.0302  1
  N  N9  2  0.4805  0.2500  0.6003  1
]