data_[Ca4Co4N12]
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 [C2/m]
_cell_length_a [11.0611]
_cell_length_b [3.7889]
_cell_length_c [7.4462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCoN3]
_chemical_formula_sum '[Ca4 Co4 N12]'
_cell_volume [298.9005]
_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  0.1701  0.0000  0.8019  1.0
  Co  Co1  4  0.0417  0.5000  0.1542  1.0
  N  N2  4  0.1081  0.5000  0.3918  1.0
  N  N3  4  0.1242  0.5000  0.9768  1.0
  N  N4  4  0.1467  0.5000  0.5561  1.0
]