data_[Cs12Mg6Pd6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mg  1.3100  1.5000  0.8600
  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 [7.7540]
_cell_length_b [7.7540]
_cell_length_c [38.6614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2MgPdBr6]
_chemical_formula_sum '[Cs12 Mg6 Pd6 Br36]'
_cell_volume [2013.0542]
_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  0.1227  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2949  1.0
  Mg  Mg2  6  0.0000  0.0000  0.4145  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  0.0026  0.5013  0.7077  1.0
  Br  Br6  18  0.0184  0.5092  0.1242  1.0
]