data_[Zr12Pd2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pd  2.2000  1.4000  0.8462
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.0598]
_cell_length_b [3.2929]
_cell_length_c [10.3872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr6PdN3]
_chemical_formula_sum '[Zr12 Pd2 N6]'
_cell_volume [323.7874]
_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
[
  Zr  Zr0  2  0.0617  0.7500  0.7721  1
  Zr  Zr1  2  0.1411  0.2500  0.0530  1
  Zr  Zr2  2  0.1603  0.2500  0.5570  1
  Zr  Zr3  2  0.2354  0.7500  0.3337  1
  Zr  Zr4  2  0.3544  0.2500  0.8646  1
  Zr  Zr5  2  0.4602  0.7500  0.6241  1
  Pd  Pd6  2  0.3758  0.7500  0.1141  1
  N  N7  2  0.0435  0.7500  0.1437  1
  N  N8  2  0.2695  0.7500  0.7159  1
  N  N9  2  0.3557  0.2500  0.4766  1
]