data_[Ba4Al4Ag4S12]
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
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7056]
_cell_length_b [7.2593]
_cell_length_c [8.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAlAgS3]
_chemical_formula_sum '[Ba4 Al4 Ag4 S12]'
_cell_volume [625.0921]
_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  0.2010  0.5000  0.2066  1
  Al  Al1  4  0.0532  0.0000  0.2472  1
  Ag  Ag2  4  0.0000  0.2863  0.5000  1
  S  S3  8  0.0598  0.2522  0.8246  1
  S  S4  4  0.2464  0.5000  0.6196  1
]