data_[Ce28N16Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [13.3381]
_cell_length_b [13.3381]
_cell_length_c [6.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce7(NCl)4]
_chemical_formula_sum '[Ce28 N16 Cl16]'
_cell_volume [1145.9851]
_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  8  0.0000  0.2979  0.0000  1
  Ce  Ce1  8  0.0000  0.3890  0.5000  1
  Ce  Ce2  8  0.2204  0.2204  0.5000  1
  Ce  Ce3  4  0.0000  0.0000  0.2498  1
  N  N4  16  0.1516  0.3484  0.2500  1
  Cl  Cl5  8  0.0000  0.1756  0.5000  1
  Cl  Cl6  8  0.1251  0.1251  0.0000  1
]