data_[Zr16Sc8P12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  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 [10.2067]
_cell_length_b [5.8961]
_cell_length_c [12.4917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr4Sc2(PN)3]
_chemical_formula_sum '[Zr16 Sc8 P12 N12]'
_cell_volume [723.3362]
_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  0.1178  0.0851  0.1037  1
  Zr  Zr1  8  0.2162  0.0829  0.3962  1
  Sc  Sc2  8  0.0484  0.4174  0.8982  1
  P  P3  8  0.1642  0.4196  0.2502  1
  P  P4  4  0.0000  0.0883  0.7500  1
  N  N5  8  0.0823  0.2531  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]