data_[Hf16Ta8Cu12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5390]
_cell_length_b [5.5096]
_cell_length_c [13.5467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf4Ta2(CuN)3]
_chemical_formula_sum '[Hf16 Ta8 Cu12 N12]'
_cell_volume [691.2612]
_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
[
  Hf  Hf0  8  0.1178  0.0797  0.6031  1
  Hf  Hf1  8  0.2136  0.0866  0.8969  1
  Ta  Ta2  8  0.0570  0.4161  0.4208  1
  Cu  Cu3  8  0.1358  0.4482  0.7499  1
  Cu  Cu4  4  0.0000  0.1438  0.2500  1
  N  N5  8  0.0876  0.2370  0.9999  1
  N  N6  4  0.2500  0.2500  0.5000  1
]