data_[Zr16C6N4]
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 [11.4732]
_cell_length_b [6.6185]
_cell_length_c [5.7587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr8C3N2]
_chemical_formula_sum '[Zr16 C6 N4]'
_cell_volume [411.2604]
_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  0.1247  0.2420  0.7629  1
  Zr  Zr1  4  0.1206  0.0000  0.2422  1
  Zr  Zr2  4  0.1241  0.5000  0.2286  1
  C  C3  4  0.0000  0.2511  0.0000  1
  C  C4  2  0.0000  0.0000  0.5000  1
  N  N5  4  0.2496  0.5000  0.9980  1
]