data_[Ca3N9O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R3m]
_cell_length_a [10.7441]
_cell_length_b [10.7441]
_cell_length_c [3.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca(NO2)3]
_chemical_formula_sum '[Ca3 N9 O18]'
_cell_volume [396.4673]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.7183  1
  N  N1  9  0.1818  0.3636  0.9460  1
  O  O2  9  0.0526  0.5263  0.3678  1
  O  O3  9  0.1689  0.0845  0.2264  1
]