data_[Tb12Bi2Se4S6]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9210]
_cell_length_b [4.0454]
_cell_length_c [8.2461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6BiSe2S3]
_chemical_formula_sum '[Tb12 Bi2 Se4 S6]'
_cell_volume [578.0847]
_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  4  0.0051  0.0000  0.7243  1.0
  Tb  Tb1  4  0.1611  0.5000  0.5948  1.0
  Tb  Tb2  4  0.1764  0.5000  0.0670  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.1688  0.0000  0.3337  1.0
  S  S5  4  0.1649  0.0000  0.8272  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]