data_[Cs6La2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [10.8534]
_cell_length_b [10.8534]
_cell_length_c [9.0014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [Cs3LaI6]
_chemical_formula_sum '[Cs6 La2 I12]'
_cell_volume [1060.3353]
_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
[
  Cs  Cs0  4  0.2320  0.4191  0.0000  1.0
  Cs  Cs1  2  0.0000  0.0000  0.0000  1.0
  La  La2  2  0.0000  0.5000  0.5000  1.0
  I  I3  8  0.0559  0.7004  0.2495  1.0
  I  I4  4  0.2848  0.4345  0.5000  1.0
]