data_[Sm12Al4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9075]
_cell_length_b [13.5482]
_cell_length_c [6.5721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sm3AlS6]
_chemical_formula_sum '[Sm12 Al4 S24]'
_cell_volume [971.2073]
_cell_formula_units_Z [4]
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
[
  Sm  Sm0  8  0.1845  0.1005  0.9823  1.0
  Sm  Sm1  4  0.0000  0.3995  0.8974  1.0
  Al  Al2  4  0.0000  0.1988  0.5235  1.0
  S  S3  8  0.1619  0.4737  0.1900  1.0
  S  S4  8  0.1625  0.2639  0.6904  1.0
  S  S5  4  0.0000  0.0421  0.6584  1.0
  S  S6  4  0.0000  0.2167  0.1807  1.0
]