data_[Zr6Ni4N2]
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 [Cmmm]
_cell_length_a [4.4688]
_cell_length_b [12.6179]
_cell_length_c [3.2887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr3Ni2N]
_chemical_formula_sum '[Zr6 Ni4 N2]'
_cell_volume [185.4404]
_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  4  0.0000  0.1309  0.0000  1.0
  Zr  Zr1  2  0.0000  0.5000  0.5000  1.0
  Ni  Ni2  4  0.0000  0.2980  0.5000  1.0
  N  N3  2  0.0000  0.0000  0.5000  1.0
]