data_[Ba8Sm4Al4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [4.0976]
_cell_length_b [18.2765]
_cell_length_c [13.1915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SmAlS5]
_chemical_formula_sum '[Ba8 Sm4 Al4 S20]'
_cell_volume [987.9110]
_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
[
  Ba  Ba0  4  0.0000  0.1178  0.6850  1.0
  Ba  Ba1  4  0.0000  0.1276  0.3317  1.0
  Sm  Sm2  4  0.0000  0.2024  0.0312  1.0
  Al  Al3  4  0.0000  0.4430  0.4234  1.0
  S  S4  4  0.0000  0.0398  0.0135  1.0
  S  S5  4  0.0000  0.2973  0.6711  1.0
  S  S6  4  0.0000  0.3212  0.3807  1.0
  S  S7  4  0.0000  0.3486  0.0106  1.0
  S  S8  4  0.0000  0.4984  0.7768  1.0
]