data_[Ba9Sm3Al24]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9381]
_cell_length_b [5.9381]
_cell_length_c [28.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3SmAl8]
_chemical_formula_sum '[Ba9 Sm3 Al24]'
_cell_volume [884.9760]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5011  1.0
  Ba  Ba1  3  0.0000  0.0000  0.6249  1.0
  Ba  Ba2  3  0.0000  0.0000  0.9993  1.0
  Sm  Sm3  3  0.0000  0.0000  0.1248  1.0
  Al  Al4  9  0.0013  0.5006  0.0656  1.0
  Al  Al5  9  0.1690  0.3381  0.8928  1.0
  Al  Al6  3  0.0000  0.0000  0.3117  1.0
  Al  Al7  3  0.0000  0.0000  0.8128  1.0
]