data_[Mg2Pd6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.9267]
_cell_length_b [10.6582]
_cell_length_c [3.1046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg(PdN2)3]
_chemical_formula_sum '[Mg2 Pd6 N12]'
_cell_volume [229.2004]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0000  1
  Pd  Pd1  4  0.2500  0.2500  0.5000  1
  Pd  Pd2  2  0.0000  0.5000  0.0000  1
  N  N3  8  0.1820  0.3602  0.0000  1
  N  N4  4  0.0000  0.1422  0.5000  1
]