data_[Al6Ge6Cl18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ge  2.0100  1.2500  0.7700
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.2790]
_cell_length_b [8.2790]
_cell_length_c [18.2256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [AlGeCl3]
_chemical_formula_sum '[Al6 Ge6 Cl18]'
_cell_volume [1081.8600]
_cell_formula_units_Z [6]
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
[
  Al  Al0  6  0.0000  0.0000  0.1938  1
  Ge  Ge1  6  0.0000  0.0000  0.0120  1
  Cl  Cl2  18  0.0356  0.2509  0.5886  1
]