data_[Ba6S4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [15.2398]
_cell_length_b [4.5316]
_cell_length_c [8.2310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3(SCl)2]
_chemical_formula_sum '[Ba6 S4 Cl4]'
_cell_volume [548.1966]
_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  4  0.2215  0.0000  0.7535  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1265  0.5000  0.9074  1
  Cl  Cl3  4  0.1540  0.0000  0.3501  1
]