data_[Tb12As6Se2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7247]
_cell_length_b [4.0742]
_cell_length_c [8.1184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6As3SeS2]
_chemical_formula_sum '[Tb12 As6 Se2 S4]'
_cell_volume [571.0706]
_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  0.0012  0.0000  0.2580  1.0
  Tb  Tb1  4  0.1676  0.5000  0.5825  1.0
  Tb  Tb2  4  0.1701  0.5000  0.0861  1.0
  As  As3  4  0.1652  0.0000  0.8326  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  2  0.0000  0.5000  0.0000  1.0
  S  S6  4  0.1672  0.0000  0.3336  1.0
]