data_[Ba2Al8S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [14.9270]
_cell_length_b [6.2622]
_cell_length_c [5.9328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaAl4S7]
_chemical_formula_sum '[Ba2 Al8 S14]'
_cell_volume [554.5692]
_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  0.0000  0.1622  0.5081  1
  Al  Al1  4  0.1193  0.6729  0.9116  1
  Al  Al2  4  0.2482  0.1858  0.9297  1
  S  S3  4  0.1160  0.3288  0.0171  1
  S  S4  4  0.1179  0.6943  0.5326  1
  S  S5  4  0.2498  0.1680  0.5385  1
  S  S6  2  0.0000  0.8609  0.0262  1
]