data_[Ba2C14N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.9162]
_cell_length_b [5.7313]
_cell_length_c [8.2865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaC7N10]
_chemical_formula_sum '[Ba2 C14 N20]'
_cell_volume [269.1961]
_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
[
  Ba  Ba0  2  0.9567  0.1237  0.6725  1
  C  C1  2  0.1136  0.3860  0.0730  1
  C  C2  2  0.2972  0.3773  0.3865  1
  C  C3  2  0.3619  0.0310  0.0207  1
  C  C4  2  0.4827  0.3795  0.6867  1
  C  C5  2  0.5373  0.0260  0.3278  1
  C  C6  2  0.6628  0.3664  0.9887  1
  C  C7  2  0.8370  0.3674  0.3125  1
  N  N8  2  0.0799  0.4123  0.4380  1
  N  N9  2  0.1655  0.1719  0.0136  1
  N  N10  2  0.2854  0.4943  0.2255  1
  N  N11  2  0.3223  0.1269  0.3698  1
  N  N12  2  0.4475  0.1158  0.6752  1
  N  N13  2  0.4969  0.4612  0.5229  1
  N  N14  2  0.5703  0.1291  0.9749  1
  N  N15  2  0.7003  0.4156  0.8225  1
  N  N16  2  0.7421  0.1597  0.3369  1
  N  N17  2  0.8829  0.3946  0.1216  1
]