data_[B4Pd2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0726]
_cell_length_b [9.5282]
_cell_length_c [7.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [B2PdBr8]
_chemical_formula_sum '[B4 Pd2 Br16]'
_cell_volume [802.5833]
_cell_formula_units_Z [2]
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
[
  B  B0  4  0.2186  0.0000  0.3184  1.0
  Pd  Pd1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.1250  0.1674  0.1814  1.0
  Br  Br3  4  0.1285  0.5000  0.7513  1.0
  Br  Br4  4  0.2048  0.0000  0.5950  1.0
]