data_[Cs4C4N4]
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 [Cc]
_cell_length_a [8.1988]
_cell_length_b [5.1055]
_cell_length_c [8.8626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CsCN]
_chemical_formula_sum '[Cs4 C4 N4]'
_cell_volume [353.3862]
_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
[
  Cs  Cs0  4  0.2403  0.1899  0.9578  1
  C  C1  4  0.4680  0.3301  0.6724  1
  N  N2  4  0.0147  0.3393  0.2668  1
]