data_[Pd3Br3N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8760]
_cell_length_b [7.7680]
_cell_length_c [20.2432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [103.0028]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pd3Br3N]
_chemical_formula_sum '[Pd3 Br3 N1]'
_cell_volume [593.8707]
_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
[
  Pd  Pd0  1  0.1778  0.4555  0.4544  1
  Pd  Pd1  1  0.4089  0.9188  0.4753  1
  Pd  Pd2  1  0.7773  0.6791  0.4165  1
  Br  Br3  1  0.2329  0.9191  0.6756  1
  Br  Br4  1  0.5933  0.2687  0.4918  1
  Br  Br5  1  0.9210  0.8982  0.5631  1
  N  N6  1  0.2914  0.7071  0.4233  1
]