data_[Zr4Ta4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4046]
_cell_length_b [12.9269]
_cell_length_c [5.7936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ZrTaN3]
_chemical_formula_sum '[Zr4 Ta4 N12]'
_cell_volume [254.9842]
_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  4  0.0000  0.3076  0.5583  1.0
  Ta  Ta1  4  0.0000  0.0625  0.5469  1.0
  N  N2  4  0.0000  0.1603  0.7978  1.0
  N  N3  4  0.0000  0.1718  0.3120  1.0
  N  N4  4  0.0000  0.4865  0.5792  1.0
]