data_[Ca8N12]
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 [Cc]
_cell_length_a [8.2066]
_cell_length_b [5.5154]
_cell_length_c [6.5837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca2N3]
_chemical_formula_sum '[Ca8 N12]'
_cell_volume [263.9826]
_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  4  0.1307  0.1955  0.1207  1
  Ca  Ca1  4  0.3246  0.2920  0.7977  1
  N  N2  4  0.0997  0.4597  0.3662  1
  N  N3  4  0.4511  0.1097  0.2482  1
  N  N4  4  0.4944  0.3527  0.2171  1
]