data_[Ba2B2S6]
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 [P1]
_cell_length_a [6.1709]
_cell_length_b [6.3684]
_cell_length_c [8.6836]
_cell_angle_alpha [86.6414]
_cell_angle_beta [73.0048]
_cell_angle_gamma [63.1941]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaBS3]
_chemical_formula_sum '[Ba2 B2 S6]'
_cell_volume [290.2069]
_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  1  0.7776  0.3080  0.3516  1.0
  Ba  Ba1  1  0.8395  0.8537  0.9453  1.0
  B  B2  1  0.2434  0.5071  0.2030  1.0
  B  B3  1  0.3948  0.9607  0.6477  1.0
  S  S4  1  0.2822  0.7870  0.5973  1.0
  S  S5  1  0.3609  0.2047  0.2460  1.0
  S  S6  1  0.4437  0.6194  0.0582  1.0
  S  S7  1  0.4923  0.1425  0.7051  1.0
  S  S8  1  0.8218  0.3613  0.9677  1.0
  S  S9  1  0.9240  0.7402  0.2859  1.0
]