data_[Ba2Sm2Al2S8]
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 [P2_1/m]
_cell_length_a [6.6202]
_cell_length_b [6.7229]
_cell_length_c [8.5097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSmAlS4]
_chemical_formula_sum '[Ba2 Sm2 Al2 S8]'
_cell_volume [361.0735]
_cell_formula_units_Z [2]
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  2  0.2614  0.2500  0.0651  1.0
  Sm  Sm1  2  0.2215  0.2500  0.5516  1.0
  Al  Al2  2  0.2329  0.7500  0.3224  1.0
  S  S3  4  0.0007  0.5035  0.7224  1.0
  S  S4  2  0.4281  0.7500  0.1490  1.0
  S  S5  2  0.4387  0.7500  0.5821  1.0
]