data_[Zr2Zn16N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Zn  1.6500  1.3500  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.6814]
_cell_length_b [5.6814]
_cell_length_c [15.8519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Zr(Zn4N3)2]
_chemical_formula_sum '[Zr2 Zn16 N12]'
_cell_volume [443.1184]
_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  0.0000  0.0000  0.4673  1
  Zn  Zn1  6  0.0000  0.3092  0.2887  1
  Zn  Zn2  6  0.0000  0.3134  0.6611  1
  Zn  Zn3  4  0.3333  0.6667  0.4318  1
  N  N4  6  0.0000  0.3302  0.4142  1
  N  N5  4  0.3333  0.6667  0.2109  1
  N  N6  2  0.0000  0.0000  0.1010  1
]