data_[Ce3Te1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [9.2622]
_cell_length_b [9.2622]
_cell_length_c [7.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ce3TeI7]
_chemical_formula_sum '[Ce3 Te1 I7]'
_cell_volume [553.7717]
_cell_formula_units_Z [1]
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  3  0.1616  0.8384  0.7773  1.0
  Te  Te1  1  0.0000  0.0000  0.5484  1.0
  I  I2  3  0.0116  0.5058  0.5491  1.0
  I  I3  3  0.3235  0.1617  0.0205  1.0
  I  I4  1  0.3333  0.6667  0.0260  1.0
]