data_[Tb12In2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  In  1.7800  1.5500  0.9400
  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 [17.6518]
_cell_length_b [3.9965]
_cell_length_c [8.1885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6InP2S3]
_chemical_formula_sum '[Tb12 In2 P4 S6]'
_cell_volume [562.6593]
_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  0.0017  0.0000  0.2701  1.0
  Tb  Tb1  4  0.1701  0.5000  0.5779  1.0
  Tb  Tb2  4  0.1730  0.5000  0.0942  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1677  0.0000  0.3356  1.0
  S  S5  4  0.1671  0.0000  0.8311  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]