data_[Tb12Ge4S6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7610]
_cell_length_b [4.0863]
_cell_length_c [8.2707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6Ge2S3I]
_chemical_formula_sum '[Tb12 Ge4 S6 I2]'
_cell_volume [586.6724]
_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  0.0034  0.0000  0.2895  1.0
  Tb  Tb1  4  0.1669  0.5000  0.5828  1.0
  Tb  Tb2  4  0.1806  0.5000  0.0993  1.0
  Ge  Ge3  4  0.1665  0.0000  0.3321  1.0
  S  S4  4  0.1605  0.0000  0.8364  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  I  I6  2  0.0000  0.5000  0.0000  1.0
]