data_[Sc4Tl4Ag4Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.9195]
_cell_length_b [12.7967]
_cell_length_c [10.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScTlAgBr5]
_chemical_formula_sum '[Sc4 Tl4 Ag4 Br20]'
_cell_volume [1100.9655]
_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
[
  Sc  Sc0  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3467  0.7500  1.0
  Ag  Ag2  4  0.0000  0.3117  0.2500  1.0
  Br  Br3  8  0.1029  0.1919  0.0855  1.0
  Br  Br4  8  0.1949  0.4451  0.4430  1.0
  Br  Br5  4  0.0000  0.0667  0.7500  1.0
]