data_[Zr24Nb16Mo24N96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4742]
_cell_length_b [12.4742]
_cell_length_c [12.4742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zr3Nb2(MoN4)3]
_chemical_formula_sum '[Zr24 Nb16 Mo24 N96]'
_cell_volume [1941.0620]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.1250  1
  Nb  Nb1  16  0.0000  0.0000  0.0000  1
  Mo  Mo2  24  0.0000  0.2500  0.3750  1
  N  N3  96  0.0287  0.0643  0.6538  1
]