data_[Tb6Nd2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1337]
_cell_length_b [4.0149]
_cell_length_c [11.4186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tb3NdS6]
_chemical_formula_sum '[Tb6 Nd2 S12]'
_cell_volume [483.7686]
_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  0.1610  0.7500  0.0858  1.0
  Tb  Tb1  2  0.3193  0.2500  0.4975  1.0
  Tb  Tb2  2  0.4381  0.7500  0.8320  1.0
  Nd  Nd3  2  0.0474  0.7500  0.6930  1.0
  S  S4  2  0.0825  0.2500  0.9043  1.0
  S  S5  2  0.1161  0.7500  0.4629  1.0
  S  S6  2  0.1944  0.2500  0.2489  1.0
  S  S7  2  0.2612  0.2500  0.7261  1.0
  S  S8  2  0.3967  0.7500  0.0607  1.0
  S  S9  2  0.4778  0.7500  0.6115  1.0
]