data_[Cs3Ca3N9O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.9752]
_cell_length_b [7.9752]
_cell_length_c [9.7889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CsCa(NO2)3]
_chemical_formula_sum '[Cs3 Ca3 N9 O18]'
_cell_volume [539.1957]
_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  3  0.0000  0.0000  0.9981  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4687  1.0
  N  N2  9  0.1742  0.3793  0.3124  1.0
  O  O3  9  0.0095  0.2329  0.2852  1.0
  O  O4  9  0.1038  0.7430  0.4173  1.0
]