data_[Ti16Pd4N6]
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 [C2/m]
_cell_length_a [11.9635]
_cell_length_b [6.0240]
_cell_length_c [5.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Pd2N3]
_chemical_formula_sum '[Ti16 Pd4 N6]'
_cell_volume [383.4656]
_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
[
  Ti  Ti0  8  0.0956  0.2416  0.3845  1
  Ti  Ti1  4  0.0955  0.0000  0.8866  1
  Ti  Ti2  4  0.1166  0.5000  0.9957  1
  Pd  Pd3  4  0.2327  0.5000  0.6916  1
  N  N4  4  0.0000  0.2454  0.0000  1
  N  N5  2  0.0000  0.0000  0.5000  1
]