data_[Sn2Bi6S12]
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 [P2_1/m]
_cell_length_a [11.3815]
_cell_length_b [3.9999]
_cell_length_c [12.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sn(BiS2)3]
_chemical_formula_sum '[Sn2 Bi6 S12]'
_cell_volume [534.8588]
_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
[
  Sn  Sn0  2  0.3261  0.2500  0.0227  1.0
  Bi  Bi1  2  0.0731  0.7500  0.1525  1.0
  Bi  Bi2  2  0.1539  0.2500  0.5617  1.0
  Bi  Bi3  2  0.4635  0.7500  0.6690  1.0
  S  S4  2  0.0733  0.7500  0.3922  1.0
  S  S5  2  0.1230  0.7500  0.9446  1.0
  S  S6  2  0.2439  0.2500  0.2067  1.0
  S  S7  2  0.2545  0.7500  0.7219  1.0
  S  S8  2  0.3850  0.2500  0.5197  1.0
  S  S9  2  0.4802  0.7500  0.1155  1.0
]