data_[Cs1Ce1Mg2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6663]
_cell_length_b [7.7705]
_cell_length_c [10.8063]
_cell_angle_alpha [74.0418]
_cell_angle_beta [75.7510]
_cell_angle_gamma [73.5572]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsCe(MgI4)2]
_chemical_formula_sum '[Cs1 Ce1 Mg2 I8]'
_cell_volume [583.6474]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1.0
  Ce  Ce1  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  2  0.4564  0.4490  0.7109  1.0
  I  I3  2  0.1827  0.7048  0.2308  1.0
  I  I4  2  0.2699  0.7892  0.7885  1.0
  I  I5  2  0.2771  0.2464  0.9549  1.0
  I  I6  2  0.3711  0.3034  0.5321  1.0
]