data_[Ba12Si2S4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0235]
_cell_length_b [13.9024]
_cell_length_c [8.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SiS2Cl3]
_chemical_formula_sum '[Ba12 Si2 S4 Cl6]'
_cell_volume [848.5752]
_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  8  0.2424  0.1665  0.2281  1
  Ba  Ba1  4  0.2434  0.5000  0.2295  1
  Si  Si2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.3335  0.0000  1
  Cl  Cl4  4  0.0000  0.1662  0.5000  1
  Cl  Cl5  2  0.0000  0.5000  0.5000  1
]