data_[Pd5Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [9.6215]
_cell_length_b [9.6215]
_cell_length_c [19.3608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Pd5Br12]
_chemical_formula_sum '[Pd5 Br12]'
_cell_volume [1552.1890]
_cell_formula_units_Z [1]
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
[
  Pd  Pd0  3  0.0000  0.5000  0.4441  1
  Pd  Pd1  2  0.3333  0.6667  0.4933  1
  Br  Br2  6  0.2001  0.4001  0.4329  1
  Br  Br3  3  0.0000  0.5000  0.6349  1
  Br  Br4  2  0.3333  0.6667  0.6348  1
  Br  Br5  1  0.0000  0.0000  0.4096  1
]