data_[Ti6Pd1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7348]
_cell_length_b [5.2612]
_cell_length_c [5.3763]
_cell_angle_alpha [97.1828]
_cell_angle_beta [112.6658]
_cell_angle_gamma [91.4957]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti6PdN]
_chemical_formula_sum '[Ti6 Pd1 N1]'
_cell_volume [122.2092]
_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
[
  Ti  Ti0  2  0.0577  0.7998  0.6603  1.0
  Ti  Ti1  2  0.2096  0.3283  0.9515  1.0
  Ti  Ti2  2  0.4079  0.8907  0.2432  1.0
  Pd  Pd3  1  0.5000  0.5000  0.5000  1.0
  N  N4  1  0.0000  0.0000  0.0000  1.0
]