data_[Ba2Bi2B2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4225]
_cell_length_b [6.4724]
_cell_length_c [8.3953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaBiBS4]
_chemical_formula_sum '[Ba2 Bi2 B2 S8]'
_cell_volume [331.5645]
_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  2  0.2877  0.2500  0.0710  1.0
  Bi  Bi1  2  0.2380  0.2500  0.5404  1.0
  B  B2  2  0.2135  0.7500  0.3112  1.0
  S  S3  4  0.0218  0.5133  0.2666  1.0
  S  S4  2  0.3891  0.7500  0.5477  1.0
  S  S5  2  0.3993  0.7500  0.1641  1.0
]