data_[Ca12N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.4774]
_cell_length_b [10.4071]
_cell_length_c [18.0102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca12 N8]'
_cell_volume [1401.5165]
_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  0.0000  0.0378  0.9164  1
  Ca  Ca1  4  0.2500  0.2500  0.0000  1
  N  N2  4  0.0000  0.2500  0.9233  1
  N  N3  4  0.2500  0.0000  0.0000  1
]