data_[Ce4Au2I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3550]
_cell_length_b [4.3550]
_cell_length_c [19.0142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ce4Au2I3]
_chemical_formula_sum '[Ce4 Au2 I3]'
_cell_volume [312.3089]
_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  2  0.0000  0.0000  0.2889  1
  Ce  Ce1  2  0.3333  0.6667  0.8860  1
  Au  Au2  2  0.3333  0.6667  0.2001  1
  I  I3  2  0.3333  0.6667  0.5999  1
  I  I4  1  0.0000  0.0000  0.0000  1
]