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 [P6_3/m]
_cell_length_a [7.1659]
_cell_length_b [7.1659]
_cell_length_c [4.9718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ca3CoN3]
_chemical_formula_sum '[Ca6 Co2 N6]'
_cell_volume [221.0961]
_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  6  0.0849  0.7232  0.2500  1.0
  Co  Co1  2  0.3333  0.6667  0.7500  1.0
  N  N2  6  0.1040  0.6990  0.7500  1.0
]