data_[Ca12Hf3Zr9N24]
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
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6420]
_cell_length_b [6.6420]
_cell_length_c [16.8746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca4HfZr3N8]
_chemical_formula_sum '[Ca12 Hf3 Zr9 N24]'
_cell_volume [644.7135]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  3  -0.0000  -0.0000  0.5000  1.0
  Hf  Hf2  3  0.0000  0.0000  0.0000  1.0
  Zr  Zr3  9  0.0000  0.5000  0.0000  1.0
  N  N4  18  0.0030  0.5015  0.7383  1.0
  N  N5  6  0.0000  0.0000  0.2612  1.0
]