data_[Ba4B8S16]
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
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.8246]
_cell_length_b [15.9911]
_cell_length_c [6.0698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba(BS2)2]
_chemical_formula_sum '[Ba4 B8 S16]'
_cell_volume [623.2889]
_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  0.0457  0.1533  0.9561  1.0
  B  B1  4  0.2318  0.3680  0.8728  1.0
  B  B2  4  0.4772  0.0188  0.5609  1.0
  S  S3  4  0.0714  0.3663  0.0602  1.0
  S  S4  4  0.2279  0.4502  0.6652  1.0
  S  S5  4  0.3018  0.0113  0.7484  1.0
  S  S6  4  0.4197  0.2856  0.9184  1.0
]