data_[Zr16V8P12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  V  1.6300  1.3500  0.7775
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8696]
_cell_length_b [5.6856]
_cell_length_c [12.1815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4V2(PN)3]
_chemical_formula_sum '[Zr16 V8 P12 N12]'
_cell_volume [658.6604]
_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  8  0.1177  0.0868  0.6048  1
  Zr  Zr1  8  0.2165  0.0812  0.8951  1
  V  V2  8  0.0487  0.4214  0.4131  1
  P  P3  8  0.1442  0.4389  0.7502  1
  P  P4  4  0.0000  0.1279  0.2500  1
  N  N5  8  0.0830  0.2521  0.0001  1
  N  N6  4  0.2500  0.2500  0.5000  1
]