data_[Pr6Ti3Mo6N18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9958]
_cell_length_b [5.9958]
_cell_length_c [16.3725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr2Ti(MoN3)2]
_chemical_formula_sum '[Pr6 Ti3 Mo6 N18]'
_cell_volume [509.7239]
_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  6  0.0000  0.0000  0.1991  1
  Ti  Ti1  3  0.0000  0.0000  0.0000  1
  Mo  Mo2  6  0.0000  0.0000  0.4259  1
  N  N3  18  0.0240  0.5120  0.7448  1
]