data_[Zr16Ni4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3235]
_cell_length_b [11.0408]
_cell_length_c [11.7383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr4NiN2]
_chemical_formula_sum '[Zr16 Ni4 N8]'
_cell_volume [430.7217]
_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  0.0000  0.2335  0.6100  1.0
  Zr  Zr1  4  0.0000  0.0671  0.2500  1.0
  Zr  Zr2  4  0.0000  0.5000  0.0000  1.0
  Ni  Ni3  4  0.0000  0.3865  0.2500  1.0
  N  N4  8  0.0000  0.1340  0.0611  1.0
]