data_[La21Ge3I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.4100]
_cell_length_b [16.4100]
_cell_length_c [10.9791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La7GeI12]
_chemical_formula_sum '[La21 Ge3 I36]'
_cell_volume [2560.4337]
_cell_formula_units_Z [3]
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
[
  La  La0  18  0.0466  0.1649  0.8462  1.0
  La  La1  3  0.0000  0.0000  0.5000  1.0
  Ge  Ge2  3  0.0000  0.0000  0.0000  1.0
  I  I3  18  0.0219  0.5875  0.6661  1.0
  I  I4  18  0.0518  0.1847  0.3397  1.0
]