data_[Sr4Pd4Br20]
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 [C2/c]
_cell_length_a [9.4541]
_cell_length_b [10.7400]
_cell_length_c [9.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrPdBr5]
_chemical_formula_sum '[Sr4 Pd4 Br20]'
_cell_volume [937.6126]
_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
[
  Sr  Sr0  4  0.0000  0.0614  0.2500  1.0
  Pd  Pd1  4  0.2500  0.2500  0.0000  1.0
  Br  Br2  8  0.0736  0.3086  0.1245  1.0
  Br  Br3  8  0.2235  0.0252  0.0600  1.0
  Br  Br4  4  0.0000  0.2265  0.7500  1.0
]