data_[Nd6Al6Ge6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3320]
_cell_length_b [4.3320]
_cell_length_c [44.4152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdAlGeI]
_chemical_formula_sum '[Nd6 Al6 Ge6 I6]'
_cell_volume [721.8447]
_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
[
  Nd  Nd0  6  0.0000  0.0000  0.0751  1.0
  Al  Al1  6  0.0000  0.0000  0.3111  1.0
  Ge  Ge2  6  0.0000  0.0000  0.3688  1.0
  I  I3  6  0.0000  0.0000  0.2120  1.0
]