data_[Ba4Co4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [11.2107]
_cell_length_b [4.3443]
_cell_length_c [7.7112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCoN3]
_chemical_formula_sum '[Ba4 Co4 N12]'
_cell_volume [369.2614]
_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
[
  Ba  Ba0  4  0.1715  0.0000  0.2754  1
  Co  Co1  4  0.0338  0.5000  0.6417  1
  N  N2  4  0.0957  0.5000  0.8600  1
  N  N3  4  0.1220  0.5000  0.4708  1
  N  N4  4  0.1459  0.5000  0.0086  1
]