data_[Tb4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.2231]
_cell_length_b [6.1629]
_cell_length_c [8.7461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [TbBS3]
_chemical_formula_sum '[Tb4 B4 S12]'
_cell_volume [389.3363]
_cell_formula_units_Z [4]
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  0.1219  0.0531  0.2157  1.0
  B  B1  4  0.1425  0.6028  0.0484  1.0
  S  S2  4  0.0081  0.3733  0.7121  1.0
  S  S3  4  0.1745  0.8274  0.9144  1.0
  S  S4  4  0.2076  0.8663  0.5203  1.0
]