data_[Zr12Cu2N4]
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 [C2/m]
_cell_length_a [11.1264]
_cell_length_b [4.4669]
_cell_length_c [7.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6CuN2]
_chemical_formula_sum '[Zr12 Cu2 N4]'
_cell_volume [331.2464]
_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  0.0262  0.0000  0.1971  1
  Zr  Zr1  4  0.1601  0.5000  0.5676  1
  Zr  Zr2  4  0.1909  0.5000  0.0774  1
  Cu  Cu3  2  0.0000  0.0000  0.5000  1
  N  N4  4  0.1841  0.0000  0.0872  1
]