data_[Ce1Cu1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6241]
_cell_length_b [7.8307]
_cell_length_c [8.4218]
_cell_angle_alpha [64.2237]
_cell_angle_beta [69.3200]
_cell_angle_gamma [86.0089]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeCuI6]
_chemical_formula_sum '[Ce1 Cu1 I6]'
_cell_volume [366.2046]
_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  1  0.5000  0.5000  0.0000  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.0893  0.6569  0.1902  1
  I  I3  2  0.2119  0.1268  0.1532  1
  I  I4  2  0.4694  0.6979  0.6225  1
]