data_[Sr6Pd6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4711]
_cell_length_b [4.4711]
_cell_length_c [33.6594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SrPdBr]
_chemical_formula_sum '[Sr6 Pd6 Br6]'
_cell_volume [582.7381]
_cell_formula_units_Z [6]
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
[
  Sr  Sr0  3  0.0000  0.0000  0.4447  1
  Sr  Sr1  3  0.0000  0.0000  0.5726  1
  Pd  Pd2  3  0.0000  0.0000  0.1753  1
  Pd  Pd3  3  0.0000  0.0000  0.8420  1
  Br  Br4  3  0.0000  0.0000  0.0619  1
  Br  Br5  3  0.0000  0.0000  0.2888  1
]