data_[Sc12Tl4Ag2]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [9.3834]
_cell_length_b [9.3834]
_cell_length_c [4.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Sc6Tl2Ag]
_chemical_formula_sum '[Sc12 Tl4 Ag2]'
_cell_volume [415.4089]
_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
[
  Sc  Sc0  8  0.0206  0.3277  0.5000  1.0
  Sc  Sc1  4  0.1295  0.8705  0.0000  1.0
  Tl  Tl2  4  0.2010  0.2010  0.0000  1.0
  Ag  Ag3  2  0.0000  0.0000  0.5000  1.0
]