data_[Ca6Co2N6]
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 [Pmc2_1]
_cell_length_a [19.5594]
_cell_length_b [4.7580]
_cell_length_c [6.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ca3CoN3]
_chemical_formula_sum '[Ca6 Co2 N6]'
_cell_volume [608.3667]
_cell_formula_units_Z [2]
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  0.3834  0.2805  0.3087  1
  Ca  Ca1  2  0.5000  0.1175  0.6714  1
  Co  Co2  2  0.5000  0.3848  0.0146  1
  N  N3  4  0.4150  0.1967  0.9629  1
  N  N4  2  0.5000  0.3703  0.3018  1
]