data_[Ba4Pd4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2403]
_cell_length_b [7.0578]
_cell_length_c [10.5145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaPdBr5]
_chemical_formula_sum '[Ba4 Pd4 Br20]'
_cell_volume [985.3282]
_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  0.4886  0.7500  1.0
  Pd  Pd1  4  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.1219  0.2710  0.0534  1.0
  Br  Br3  8  0.1401  0.2365  0.5826  1.0
  Br  Br4  4  0.0000  0.0242  0.2500  1.0
]