data_[Sn6Bi2S12]
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 [10.2870]
_cell_length_b [3.8548]
_cell_length_c [13.4181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sn3BiS6]
_chemical_formula_sum '[Sn6 Bi2 S12]'
_cell_volume [519.3241]
_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  0.0850  0.7500  0.1728  1.0
  Sn  Sn1  2  0.1473  0.2500  0.5707  1.0
  Sn  Sn2  2  0.4398  0.7500  0.7101  1.0
  Bi  Bi3  2  0.3298  0.2500  0.0379  1.0
  S  S4  2  0.1053  0.7500  0.4321  1.0
  S  S5  2  0.1383  0.7500  0.9841  1.0
  S  S6  2  0.1819  0.7500  0.7059  1.0
  S  S7  2  0.2691  0.2500  0.2296  1.0
  S  S8  2  0.3970  0.2500  0.5710  1.0
  S  S9  2  0.4648  0.2500  0.8684  1.0
]