data_[Cs12Sm6Pd6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0053]
_cell_length_b [8.0053]
_cell_length_c [39.2556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2SmPdBr6]
_chemical_formula_sum '[Cs12 Sm6 Pd6 Br36]'
_cell_volume [2178.6778]
_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
[
  Cs  Cs0  6  0.0000  0.0000  0.1244  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2940  1.0
  Sm  Sm2  6  0.0000  0.0000  0.4168  1.0
  Pd  Pd3  3  -0.0000  -0.0000  0.5000  1.0
  Pd  Pd4  3  0.0000  0.0000  0.0000  1.0
  Br  Br5  18  0.0003  0.5001  0.8742  1.0
  Br  Br6  18  0.0041  0.5020  0.7082  1.0
]