data_[Ba2Sc2Al2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  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 [6.3689]
_cell_length_b [6.6877]
_cell_length_c [8.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaScAlS4]
_chemical_formula_sum '[Ba2 Sc2 Al2 S8]'
_cell_volume [340.3591]
_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  0.2469  0.2500  0.0572  1.0
  Sc  Sc1  2  0.2108  0.2500  0.5474  1.0
  Al  Al2  2  0.2419  0.7500  0.3365  1.0
  S  S3  4  0.0070  0.5019  0.7030  1.0
  S  S4  2  0.4367  0.7500  0.1568  1.0
  S  S5  2  0.4826  0.7500  0.5864  1.0
]