data_[Ti12Pd4N4]
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 [18.5056]
_cell_length_b [2.9568]
_cell_length_c [5.1014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3PdN]
_chemical_formula_sum '[Ti12 Pd4 N4]'
_cell_volume [278.0064]
_cell_formula_units_Z [4]
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  4  0.0546  0.0000  0.8230  1.0
  Ti  Ti1  4  0.1851  0.5000  0.0591  1.0
  Ti  Ti2  4  0.1864  0.0000  0.5674  1.0
  Pd  Pd3  4  0.0645  0.5000  0.3423  1.0
  N  N4  4  0.2487  0.0000  0.2483  1.0
]