data_[Ba4B8S32O112]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.3248]
_cell_length_b [8.6438]
_cell_length_c [11.4299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaB2(S2O7)4]
_chemical_formula_sum '[Ba4 B8 S32 O112]'
_cell_volume [1909.7080]
_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  0.0000  0.2067  0.2500  1
  B  B1  8  0.1578  0.2609  0.8345  1
  S  S2  8  0.0777  0.3399  0.6060  1
  S  S3  8  0.0856  0.1500  0.9771  1
  S  S4  8  0.1658  0.4537  0.2683  1
  S  S5  8  0.1868  0.0213  0.4147  1
  O  O6  8  0.0169  0.4068  0.6219  1
  O  O7  8  0.0291  0.0717  0.8901  1
  O  O8  8  0.0752  0.2694  0.4919  1
  O  O9  8  0.0763  0.2064  0.0878  1
  O  O10  8  0.1069  0.4143  0.3052  1
  O  O11  8  0.1130  0.2238  0.7085  1
  O  O12  8  0.1153  0.2812  0.9188  1
  O  O13  8  0.1325  0.0840  0.3146  1
  O  O14  8  0.1366  0.4746  0.6263  1
  O  O15  8  0.1509  0.0306  0.0224  1
  O  O16  8  0.1996  0.3985  0.8368  1
  O  O17  8  0.2083  0.1386  0.8810  1
  O  O18  8  0.2169  0.3453  0.2644  1
  O  O19  8  0.2467  0.1058  0.4759  1
]