data_[Ba64Sn32S120]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [29.1310]
_cell_length_b [8.6696]
_cell_length_c [25.7475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Ba8Sn4S15]
_chemical_formula_sum '[Ba64 Sn32 S120]'
_cell_volume [6502.6043]
_cell_formula_units_Z [8]
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  0.0138  0.1531  0.5401  1
  Ba  Ba1  4  0.0191  0.5540  0.3983  1
  Ba  Ba2  4  0.0203  0.0666  0.2283  1
  Ba  Ba3  4  0.0234  0.3541  0.0776  1
  Ba  Ba4  4  0.1067  0.7465  0.1646  1
  Ba  Ba5  4  0.1182  0.7938  0.8186  1
  Ba  Ba6  4  0.1251  0.4228  0.6322  1
  Ba  Ba7  4  0.1271  0.2913  0.8181  1
  Ba  Ba8  4  0.1307  0.9457  0.9995  1
  Ba  Ba9  4  0.1317  0.9097  0.3460  1
  Ba  Ba10  4  0.1372  0.3957  0.2856  1
  Ba  Ba11  4  0.1385  0.7520  0.5033  1
  Ba  Ba12  4  0.2232  0.5650  0.0847  1
  Ba  Ba13  4  0.2259  0.0848  0.5497  1
  Ba  Ba14  4  0.2429  0.4483  0.4159  1
  Ba  Ba15  4  0.2471  0.9497  0.2177  1
  Sn  Sn16  4  0.0042  0.0605  0.3875  1
  Sn  Sn17  4  0.0065  0.5674  0.2349  1
  Sn  Sn18  4  0.1194  0.3284  0.4678  1
  Sn  Sn19  4  0.1224  0.9122  0.6501  1
  Sn  Sn20  4  0.1256  0.4281  0.9781  1
  Sn  Sn21  4  0.1428  0.1644  0.1374  1
  Sn  Sn22  4  0.2377  0.4321  0.7302  1
  Sn  Sn23  4  0.2428  0.9205  0.9022  1
  S  S24  4  0.0219  0.2647  0.6674  1
  S  S25  4  0.0421  0.0591  0.8214  1
  S  S26  4  0.0421  0.7657  0.9379  1
  S  S27  4  0.0442  0.5320  0.7994  1
  S  S28  4  0.0497  0.8960  0.4440  1
  S  S29  4  0.0579  0.7431  0.6603  1
  S  S30  4  0.0592  0.4916  0.5230  1
  S  S31  4  0.0611  0.2066  0.3398  1
  S  S32  4  0.0614  0.3964  0.1924  1
  S  S33  4  0.0625  0.2579  0.9632  1
  S  S34  4  0.0645  0.0284  0.1032  1
  S  S35  4  0.0650  0.7103  0.2829  1
  S  S36  4  0.1060  0.6034  0.0497  1
  S  S37  4  0.1147  0.0795  0.5741  1
  S  S38  4  0.1342  0.5506  0.4001  1
  S  S39  4  0.1367  0.0485  0.2308  1
  S  S40  4  0.1447  0.0410  0.7287  1
  S  S41  4  0.1531  0.5509  0.9004  1
  S  S42  4  0.1639  0.5492  0.7411  1
  S  S43  4  0.1689  0.0374  0.8899  1
  S  S44  4  0.1852  0.4270  0.5251  1
  S  S45  4  0.1887  0.7711  0.6170  1
  S  S46  4  0.1888  0.9271  0.1074  1
  S  S47  4  0.1912  0.2860  0.0106  1
  S  S48  4  0.1938  0.0913  0.4264  1
  S  S49  4  0.1990  0.6050  0.2087  1
  S  S50  4  0.2331  0.2801  0.6513  1
  S  S51  4  0.2359  0.7623  0.3299  1
  S  S52  4  0.2416  0.7758  0.9837  1
  S  S53  4  0.2435  0.2670  0.3019  1
]