data_[Tb12Tl2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6494]
_cell_length_b [4.0154]
_cell_length_c [8.2195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6TlP3S2]
_chemical_formula_sum '[Tb12 Tl2 P6 S4]'
_cell_volume [568.0670]
_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  0.0022  0.0000  0.2740  1.0
  Tb  Tb1  4  0.1655  0.5000  0.5912  1.0
  Tb  Tb2  4  0.1751  0.5000  0.0862  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1659  0.0000  0.8335  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1702  0.0000  0.3413  1.0
]