data_[Sc12Tl3Zn3Ag6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8978]
_cell_length_b [4.8978]
_cell_length_c [24.1074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sc4TlZnAg2]
_chemical_formula_sum '[Sc12 Tl3 Zn3 Ag6]'
_cell_volume [500.8110]
_cell_formula_units_Z [3]
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
[
  Sc  Sc0  6  0.0000  0.0000  0.1289  1.0
  Sc  Sc1  6  0.0000  0.0000  0.3797  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0000  1.0
  Zn  Zn3  3  -0.0000  -0.0000  0.5000  1.0
  Ag  Ag4  6  0.0000  0.0000  0.2482  1.0
]