data_[Nd24Ga3S9I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2800]
_cell_length_b [8.2800]
_cell_length_c [23.6526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd8GaS3I4]
_chemical_formula_sum '[Nd24 Ga3 S9 I12]'
_cell_volume [1404.3518]
_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
[
  Nd  Nd0  18  0.0116  0.5058  0.2684  1.0
  Nd  Nd1  6  0.0000  0.0000  0.2707  1.0
  Ga  Ga2  3  0.0000  0.0000  0.0000  1.0
  S  S3  9  0.0000  0.5000  0.0000  1.0
  I  I4  9  0.0000  0.5000  0.5000  1.0
  I  I5  3  -0.0000  -0.0000  0.5000  1.0
]