data_[Bi4S4I4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9117]
_cell_length_b [7.0804]
_cell_length_c [8.2743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiSIO4]
_chemical_formula_sum '[Bi4 S4 I4 O16]'
_cell_volume [691.3519]
_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
[
  Bi  Bi0  4  0.1648  0.0000  0.2454  1
  S  S1  4  0.1878  0.5000  0.3556  1
  I  I2  4  0.0748  0.0000  0.8213  1
  O  O3  8  0.1586  0.3325  0.2364  1
  O  O4  4  0.1334  0.5000  0.4813  1
  O  O5  4  0.1841  0.0000  0.5336  1
]