data_[Ca12Al8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6210]
_cell_length_b [8.3008]
_cell_length_c [5.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(AlN2)2]
_chemical_formula_sum '[Ca12 Al8 N16]'
_cell_volume [487.6395]
_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  0.1159  0.1382  0.0478  1.0
  Ca  Ca1  4  0.0000  0.3994  0.7500  1.0
  Al  Al2  8  0.2051  0.3813  0.4121  1.0
  N  N3  8  0.1218  0.1812  0.5184  1.0
  N  N4  8  0.1632  0.4263  0.0811  1.0
]