data_[Ba1Ag6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.9794]
_cell_length_b [7.9794]
_cell_length_c [4.1267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba(Ag3S2)2]
_chemical_formula_sum '[Ba1 Ag6 S4]'
_cell_volume [227.5469]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  3  0.0869  0.5434  0.0000  1.0
  Ag  Ag2  3  0.4109  0.2054  0.5000  1.0
  S  S3  3  0.1765  0.3529  0.5000  1.0
  S  S4  1  0.6667  0.3333  0.0000  1.0
]