data_[Zr12Cd4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cd  1.6900  1.5500  1.0900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [10.0013]
_cell_length_b [3.2486]
_cell_length_c [11.8228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Zr3CdN]
_chemical_formula_sum '[Zr12 Cd4 N4]'
_cell_volume [384.1243]
_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  4  0.2339  0.0000  0.2362  1.0
  Zr  Zr1  4  0.2652  0.0000  0.4940  1.0
  Zr  Zr2  2  0.0000  0.0000  0.6185  1.0
  Zr  Zr3  2  0.0000  0.0000  0.8907  1.0
  Cd  Cd4  2  0.5000  0.0000  0.1101  1.0
  Cd  Cd5  2  0.5000  0.0000  0.8436  1.0
  N  N6  4  0.1423  0.0000  0.0577  1.0
]