data_[Sc4Ag8Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.2234]
_cell_length_b [14.3313]
_cell_length_c [13.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScAg2Br5]
_chemical_formula_sum '[Sc4 Ag8 Br20]'
_cell_volume [1044.0525]
_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  0.1834  0.2500  1.0
  Ag  Ag1  8  0.0000  0.1469  0.5502  1.0
  Br  Br2  8  0.0000  0.0540  0.1214  1.0
  Br  Br3  8  0.0000  0.3168  0.1045  1.0
  Br  Br4  4  0.0000  0.2844  0.7500  1.0
]