data_[Ca8Hf2N8]
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 [P-1]
_cell_length_a [6.0908]
_cell_length_b [6.0967]
_cell_length_c [9.2166]
_cell_angle_alpha [80.7980]
_cell_angle_beta [71.0068]
_cell_angle_gamma [68.2699]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4HfN4]
_chemical_formula_sum '[Ca8 Hf2 N8]'
_cell_volume [300.3193]
_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  2  0.0532  0.7569  0.4014  1
  Ca  Ca1  2  0.2433  0.7539  0.9897  1
  Ca  Ca2  2  0.3890  0.2616  0.8078  1
  Ca  Ca3  2  0.4758  0.7350  0.5742  1
  Hf  Hf4  2  0.1549  0.2837  0.2365  1
  N  N5  2  0.1501  0.1494  0.0472  1
  N  N6  2  0.1833  0.5117  0.6225  1
  N  N7  2  0.2991  0.0170  0.3860  1
  N  N8  2  0.3750  0.4904  0.1979  1
]