data_[Ce2Se2I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.5410]
_cell_length_b [15.8201]
_cell_length_c [18.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CeSeI2]
_chemical_formula_sum '[Ce2 Se2 I4]'
_cell_volume [1337.9055]
_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  0.0000  0.3886  0.4581  1
  Se  Se1  1  0.5000  0.0000  0.5351  1
  Se  Se2  1  0.5000  0.5000  0.4082  1
  I  I3  2  0.5000  0.2497  0.4705  1
  I  I4  1  0.0000  0.0000  0.6028  1
  I  I5  1  0.0000  0.5000  0.5967  1
]