data_[Ce2Ni2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.3678]
_cell_length_b [4.0705]
_cell_length_c [20.5732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeNiI4]
_chemical_formula_sum '[Ce2 Ni2 I8]'
_cell_volume [1119.4521]
_cell_formula_units_Z [2]
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  2  0.3138  0.2500  0.5203  1
  Ni  Ni1  2  0.1197  0.7500  0.4790  1
  I  I2  2  0.0848  0.2500  0.5651  1
  I  I3  2  0.1713  0.2500  0.3985  1
  I  I4  2  0.3282  0.7500  0.6354  1
  I  I5  2  0.4311  0.7500  0.4289  1
]