data_[Zr20N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5500]
_cell_length_b [5.5597]
_cell_length_c [6.2578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr5N2]
_chemical_formula_sum '[Zr20 N8]'
_cell_volume [490.5306]
_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
[
  Zr  Zr0  8  0.1023  0.0663  0.9714  1.0
  Zr  Zr1  8  0.2043  0.4302  0.6368  1.0
  Zr  Zr2  4  0.0000  0.4185  0.2500  1.0
  N  N3  8  0.1497  0.2547  0.3022  1.0
]