data_[La4Pd4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [12.3966]
_cell_length_b [3.9208]
_cell_length_c [8.3991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaPdN3]
_chemical_formula_sum '[La4 Pd4 N12]'
_cell_volume [389.5191]
_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
[
  La  La0  4  0.1281  0.0000  0.8764  1.0
  Pd  Pd1  4  0.1231  0.5000  0.2378  1.0
  N  N2  4  0.1164  0.5000  0.4588  1.0
  N  N3  4  0.1311  0.5000  0.6004  1.0
  N  N4  4  0.1684  0.5000  0.0333  1.0
]