data_[Ba2Bi2S4I2]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3624]
_cell_length_b [5.5116]
_cell_length_c [9.4522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaBiS2I]
_chemical_formula_sum '[Ba2 Bi2 S4 I2]'
_cell_volume [402.3445]
_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  0.2987  0.7500  0.0609  1.0
  Bi  Bi1  2  0.3454  0.7500  0.5610  1.0
  S  S2  2  0.4268  0.2500  0.5643  1.0
  S  S3  2  0.4865  0.2500  0.1509  1.0
  I  I4  2  0.0390  0.2500  0.8029  1.0
]