data_[Ce6Hf4Ta2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6858]
_cell_length_b [9.8434]
_cell_length_c [6.0121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3Hf2TaN6]
_chemical_formula_sum '[Ce6 Hf4 Ta2 N12]'
_cell_volume [319.2976]
_cell_formula_units_Z [2]
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
[
  Ce  Ce0  4  0.0000  0.1671  0.5000  1.0
  Ce  Ce1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  4  0.0000  0.3333  0.0000  1.0
  Ta  Ta3  2  0.0000  0.0000  0.0000  1.0
  N  N4  8  0.2338  0.1643  0.2087  1.0
  N  N5  4  0.2414  0.5000  0.2094  1.0
]