data_[Zr12Cu6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8099]
_cell_length_b [7.0290]
_cell_length_c [10.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr6Cu3N]
_chemical_formula_sum '[Zr12 Cu6 N2]'
_cell_volume [367.2127]
_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  0.0725  0.0430  0.2344  1
  Zr  Zr1  4  0.1856  0.7087  0.0640  1
  Zr  Zr2  4  0.3900  0.1472  0.0577  1
  Cu  Cu3  4  0.3265  0.1201  0.7392  1
  Cu  Cu4  2  0.5000  0.0000  0.5000  1
  N  N5  2  0.0000  0.0000  0.0000  1
]