data_[Tb28As20S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5236]
_cell_length_b [4.0673]
_cell_length_c [24.1201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb7As5S]
_chemical_formula_sum '[Tb28 As20 S4]'
_cell_volume [1326.4563]
_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  0.0540  0.5000  0.7513  1
  Tb  Tb1  4  0.0819  0.0000  0.8969  1
  Tb  Tb2  4  0.0900  0.0000  0.6057  1
  Tb  Tb3  4  0.1365  0.5000  0.4650  1
  Tb  Tb4  4  0.1400  0.5000  0.0354  1
  Tb  Tb5  4  0.1797  0.0000  0.3238  1
  Tb  Tb6  4  0.1848  0.0000  0.1781  1
  As  As7  4  0.0416  0.5000  0.3521  1
  As  As8  4  0.0494  0.5000  0.1484  1
  As  As9  4  0.2254  0.5000  0.9236  1
  As  As10  4  0.2291  0.5000  0.5746  1
  As  As11  2  0.0000  0.0000  0.0000  1
  As  As12  2  0.0000  0.0000  0.5000  1
  S  S13  4  0.1994  0.0000  0.7354  1
]