data_[Cs6C3N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8669]
_cell_length_b [6.0844]
_cell_length_c [12.9851]
_cell_angle_alpha [82.9480]
_cell_angle_beta [84.6159]
_cell_angle_gamma [73.0239]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2CN2]
_chemical_formula_sum '[Cs6 C3 N6]'
_cell_volume [439.1489]
_cell_formula_units_Z [3]
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
[
  Cs  Cs0  2  0.1537  0.6735  0.5829  1.0
  Cs  Cs1  2  0.1749  0.6618  0.0847  1.0
  Cs  Cs2  2  0.4960  0.0044  0.7516  1.0
  C  C3  2  0.1766  0.6599  0.3332  1.0
  C  C4  1  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0094  0.8412  0.3376  1.0
  N  N6  2  0.3317  0.1808  0.0014  1.0
  N  N7  2  0.3435  0.4788  0.3285  1.0
]