data_[Ti48Zn48N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.4743]
_cell_length_b [11.4743]
_cell_length_c [11.4743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ti3Zn3N]
_chemical_formula_sum '[Ti48 Zn48 N16]'
_cell_volume [1510.7013]
_cell_formula_units_Z [16]
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
[
  Ti  Ti0  48  0.0000  0.0000  0.1791  1
  Zn  Zn1  32  0.0852  0.0852  0.4148  1
  Zn  Zn2  16  0.1250  0.1250  0.6250  1
  N  N3  16  0.1250  0.1250  0.1250  1
]