data_[Tb12Sn4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6995]
_cell_length_b [13.3351]
_cell_length_c [6.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb3SnS6]
_chemical_formula_sum '[Tb12 Sn4 S24]'
_cell_volume [959.3433]
_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  8  0.1873  0.1020  0.5143  1
  Tb  Tb1  4  0.0000  0.4041  0.6147  1
  Sn  Sn2  4  0.0000  0.1727  0.0044  1
  S  S3  8  0.1645  0.4696  0.3178  1
  S  S4  8  0.1658  0.2640  0.8046  1
  S  S5  4  0.0000  0.0089  0.7519  1
  S  S6  4  0.0000  0.2305  0.3703  1
]