data_[Tb6Bi2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  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 [11.2077]
_cell_length_b [4.0363]
_cell_length_c [11.4087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tb3BiS6]
_chemical_formula_sum '[Tb6 Bi2 S12]'
_cell_volume [488.2670]
_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
[
  Tb  Tb0  2  0.1609  0.2500  0.0820  1
  Tb  Tb1  2  0.3283  0.7500  0.5019  1
  Tb  Tb2  2  0.4306  0.2500  0.8336  1
  Bi  Bi3  2  0.0294  0.2500  0.6849  1
  S  S4  2  0.0818  0.7500  0.9095  1
  S  S5  2  0.1136  0.2500  0.4669  1
  S  S6  2  0.1946  0.7500  0.2535  1
  S  S7  2  0.2652  0.7500  0.7212  1
  S  S8  2  0.3983  0.2500  0.0643  1
  S  S9  2  0.4807  0.2500  0.6141  1
]