data_[Ce8I12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.2181]
_cell_length_b [4.1961]
_cell_length_c [12.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2I3N]
_chemical_formula_sum '[Ce8 I12 N4]'
_cell_volume [885.9301]
_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
[
  Ce  Ce0  4  0.0714  0.5000  0.4594  1
  Ce  Ce1  4  0.1328  0.0000  0.7774  1
  I  I2  4  0.0365  0.0000  0.2392  1
  I  I3  4  0.1675  0.5000  0.0105  1
  I  I4  4  0.2188  0.0000  0.6216  1
  N  N5  4  0.0716  0.5000  0.6480  1
]