data_[Ca20Hf8N24]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9913]
_cell_length_b [6.0853]
_cell_length_c [14.6251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5Hf2N6]
_chemical_formula_sum '[Ca20 Hf8 N24]'
_cell_volume [977.2133]
_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
[
  Ca  Ca0  8  0.1061  0.2674  0.0394  1
  Ca  Ca1  8  0.1464  0.0551  0.7172  1
  Ca  Ca2  4  0.0000  0.4102  0.2500  1
  Hf  Hf3  8  0.2023  0.1614  0.4125  1
  N  N4  8  0.0312  0.1137  0.3573  1
  N  N5  8  0.1776  0.4463  0.6797  1
  N  N6  8  0.2496  0.4788  0.4593  1
]