data_[In4Sn8Bi4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9761]
_cell_length_b [18.2724]
_cell_length_c [13.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InSn2BiS5]
_chemical_formula_sum '[In4 Sn8 Bi4 S20]'
_cell_volume [956.7108]
_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
[
  In  In0  4  0.0000  0.4609  0.4277  1.0
  Sn  Sn1  4  0.0000  0.1359  0.3194  1.0
  Sn  Sn2  4  0.0000  0.1435  0.6627  1.0
  Bi  Bi3  4  0.0000  0.1953  0.0219  1.0
  S  S4  4  0.0000  0.0340  0.0430  1.0
  S  S5  4  0.0000  0.2913  0.6777  1.0
  S  S6  4  0.0000  0.3258  0.3731  1.0
  S  S7  4  0.0000  0.3466  0.0222  1.0
  S  S8  4  0.0000  0.4622  0.7762  1.0
]