data_[Ni12Pd4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3832]
_cell_length_b [10.9765]
_cell_length_c [3.7227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ni3PdN]
_chemical_formula_sum '[Ni12 Pd4 N4]'
_cell_volume [219.9702]
_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
[
  Ni  Ni0  4  0.0000  0.1285  0.0000  1.0
  Ni  Ni1  4  0.2411  0.0000  0.5000  1.0
  Ni  Ni2  4  0.2500  0.2500  0.5000  1.0
  Pd  Pd3  4  0.0000  0.3764  0.0000  1.0
  N  N4  4  0.0000  0.1297  0.5000  1.0
]