data_[Ba18Sm12Cl68]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.3471]
_cell_length_b [11.3471]
_cell_length_c [21.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba9Sm6Cl34]
_chemical_formula_sum '[Ba18 Sm12 Cl68]'
_cell_volume [2788.4715]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  16  0.1363  0.6830  0.3425  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Sm  Sm2  8  0.1057  0.6815  0.0000  1
  Sm  Sm3  4  0.0000  0.0000  0.1855  1
  Cl  Cl4  16  0.0701  0.7904  0.8792  1
  Cl  Cl5  16  0.0884  0.1907  0.7411  1
  Cl  Cl6  16  0.0887  0.2145  0.4201  1
  Cl  Cl7  8  0.0000  0.5000  0.0756  1
  Cl  Cl8  8  0.1408  0.2770  0.0000  1
  Cl  Cl9  4  0.0000  0.5000  0.2500  1
]