data_[U1Ti2N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7448]
_cell_length_b [2.7448]
_cell_length_c [7.2687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [UTi2N]
_chemical_formula_sum '[U1 Ti2 N1]'
_cell_volume [54.7627]
_cell_formula_units_Z [1]
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
[
  U  U0  1  0.5000  0.5000  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.3298  1
  N  N2  1  0.5000  0.5000  0.5000  1
]