data_[Sc4Ag4Br16]
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 [C2/c]
_cell_length_a [8.4858]
_cell_length_b [18.2617]
_cell_length_c [6.7344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScAgBr4]
_chemical_formula_sum '[Sc4 Ag4 Br16]'
_cell_volume [822.7716]
_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  0.0641  0.2500  1.0
  Ag  Ag1  4  0.0000  0.3741  0.7500  1.0
  Br  Br2  8  0.2268  0.8331  0.7853  1.0
  Br  Br3  8  0.2270  0.9558  0.2506  1.0
]