data_[Zr16C4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7736]
_cell_length_b [6.6132]
_cell_length_c [5.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr8C2N3]
_chemical_formula_sum '[Zr16 C4 N6]'
_cell_volume [402.8391]
_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  8  0.1294  0.2434  0.6672  1.0
  Zr  Zr1  4  0.1148  0.0000  0.1772  1.0
  Zr  Zr2  4  0.1204  0.5000  0.1628  1.0
  C  C3  4  0.2403  0.5000  0.5007  1.0
  N  N4  4  0.0000  0.2499  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]