data_[Sn3Bi6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R-3m]
_cell_length_a [4.0744]
_cell_length_b [4.0744]
_cell_length_c [40.5664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sn(BiS2)2]
_chemical_formula_sum '[Sn3 Bi6 S12]'
_cell_volume [583.2010]
_cell_formula_units_Z [3]
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
[
  Sn  Sn0  3  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  6  0.0000  0.0000  0.4219  1.0
  S  S2  6  0.0000  0.0000  0.1236  1.0
  S  S3  6  0.0000  0.0000  0.2911  1.0
]