data_[Ca8Co8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.7706]
_cell_length_b [8.3382]
_cell_length_c [8.7061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CaCoN2]
_chemical_formula_sum '[Ca8 Co8 N16]'
_cell_volume [854.4685]
_cell_formula_units_Z [8]
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  0.1691  0.3818  0.0507  1
  Ca  Ca1  4  0.1787  0.8863  0.9208  1
  Co  Co2  4  0.0077  0.8554  0.6550  1
  Co  Co3  4  0.0145  0.3480  0.3409  1
  N  N4  4  0.1001  0.6218  0.9413  1
  N  N5  4  0.1120  0.1000  0.0737  1
  N  N6  4  0.1394  0.4263  0.3232  1
  N  N7  4  0.1413  0.8876  0.6369  1
]