data_[Ba4Ag4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [12.0916]
_cell_length_b [6.8374]
_cell_length_c [12.0804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaAgBr5]
_chemical_formula_sum '[Ba4 Ag4 Br20]'
_cell_volume [937.9173]
_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
[
  Ba  Ba0  4  0.0000  0.3492  0.2500  1.0
  Ag  Ag1  4  0.2500  0.2500  0.0000  1.0
  Br  Br2  8  0.1562  0.5585  0.0375  1.0
  Br  Br3  8  0.1615  0.0643  0.1308  1.0
  Br  Br4  4  0.0000  0.1613  0.7500  1.0
]