data_[Zr12P4N24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.6469]
_cell_length_b [10.8454]
_cell_length_c [5.0646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Zr3PN6]
_chemical_formula_sum '[Zr12 P4 N24]'
_cell_volume [474.9527]
_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  0.1884  0.1046  0.4756  1
  Zr  Zr1  4  0.0000  0.3968  0.4293  1
  P  P2  4  0.0000  0.1958  0.0178  1
  N  N3  8  0.1512  0.2593  0.1646  1
  N  N4  8  0.1600  0.4879  0.7112  1
  N  N5  4  0.0000  0.0519  0.1395  1
  N  N6  4  0.0000  0.2110  0.6960  1
]