data_[Ca6Hf4Ta2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [14.5826]
_cell_length_b [3.2558]
_cell_length_c [6.7369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Hf2TaN6]
_chemical_formula_sum '[Ca6 Hf4 Ta2 N12]'
_cell_volume [307.3478]
_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
[
  Ca  Ca0  4  0.1662  0.0000  0.8332  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Hf  Hf2  4  0.1661  0.0000  0.3341  1.0
  Ta  Ta3  2  0.0000  0.5000  0.0000  1.0
  N  N4  4  0.0062  0.0000  0.2241  1.0
  N  N5  4  0.1539  0.5000  0.0978  1.0
  N  N6  4  0.1747  0.5000  0.5633  1.0
]