data_[Hf4Tl4Ag4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.9095]
_cell_length_b [13.6314]
_cell_length_c [6.7941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfTlAgS3]
_chemical_formula_sum '[Hf4 Tl4 Ag4 S12]'
_cell_volume [639.9129]
_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
[
  Hf  Hf0  4  0.0000  0.0541  0.2500  1.0
  Tl  Tl1  4  0.0000  0.2816  0.7500  1.0
  Ag  Ag2  4  0.0000  0.4089  0.2500  1.0
  S  S3  8  0.2453  0.0000  0.0000  1.0
  S  S4  4  0.0000  0.2267  0.2500  1.0
]