data_[Nd96Ga40S24]
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
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.1877]
_cell_length_b [17.1877]
_cell_length_c [17.1877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd12Ga5S3]
_chemical_formula_sum '[Nd96 Ga40 S24]'
_cell_volume [5077.5774]
_cell_formula_units_Z [8]
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  96  0.0174  0.0708  0.6520  1
  Ga  Ga1  24  0.0000  0.2500  0.3750  1
  Ga  Ga2  16  0.0000  0.0000  0.0000  1
  S  S3  24  0.0000  0.2500  0.1250  1
]