data_[Zr6N6]
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 [Amm2]
_cell_length_a [3.2178]
_cell_length_b [10.0270]
_cell_length_c [5.9629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrN]
_chemical_formula_sum '[Zr6 N6]'
_cell_volume [192.3936]
_cell_formula_units_Z [6]
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  4  0.0000  0.2028  0.3424  1
  Zr  Zr1  2  0.5000  0.0000  0.6727  1
  N  N2  4  0.5000  0.2311  0.6070  1
  N  N3  2  0.0000  0.0000  0.4304  1
]