data_[Sm9Ti3Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5270]
_cell_length_b [5.5270]
_cell_length_c [27.2695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sm3TiAl8]
_chemical_formula_sum '[Sm9 Ti3 Al24]'
_cell_volume [721.4041]
_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
[
  Sm  Sm0  3  0.0000  0.0000  0.3749  1.0
  Sm  Sm1  3  0.0000  0.0000  0.5013  1.0
  Sm  Sm2  3  0.0000  0.0000  0.9980  1.0
  Ti  Ti3  3  0.0000  0.0000  0.8750  1.0
  Al  Al4  9  0.0023  0.5011  0.4401  1.0
  Al  Al5  9  0.1671  0.8329  0.2685  1.0
  Al  Al6  3  0.0000  0.0000  0.1879  1.0
  Al  Al7  3  0.0000  0.0000  0.6871  1.0
]