data_[Zr12Cu2N6]
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/m]
_cell_length_a [9.9606]
_cell_length_b [3.2868]
_cell_length_c [10.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr6CuN3]
_chemical_formula_sum '[Zr12 Cu2 N6]'
_cell_volume [318.1928]
_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  2  0.0602  0.2500  0.7726  1.0
  Zr  Zr1  2  0.1438  0.7500  0.0538  1.0
  Zr  Zr2  2  0.1617  0.7500  0.5598  1.0
  Zr  Zr3  2  0.2368  0.2500  0.3345  1.0
  Zr  Zr4  2  0.3563  0.7500  0.8683  1.0
  Zr  Zr5  2  0.4617  0.2500  0.6277  1.0
  Cu  Cu6  2  0.3789  0.2500  0.1287  1.0
  N  N7  2  0.0440  0.2500  0.1429  1.0
  N  N8  2  0.2709  0.2500  0.7199  1.0
  N  N9  2  0.3563  0.7500  0.4784  1.0
]