data_[Ce3Sm1Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sm  1.1700  1.8500  1.2290
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.6429]
_cell_length_b [5.6429]
_cell_length_c [9.0719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ce3SmAl8]
_chemical_formula_sum '[Ce3 Sm1 Al8]'
_cell_volume [250.1720]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  1  0.0000  0.0000  0.9329  1
  Ce  Ce1  1  0.6667  0.3333  0.0871  1
  Ce  Ce2  1  0.6667  0.3333  0.4115  1
  Sm  Sm3  1  0.0000  0.0000  0.5714  1
  Al  Al4  3  0.1616  0.3232  0.2499  1
  Al  Al5  3  0.5050  0.0100  0.7500  1
  Al  Al6  1  0.3333  0.6667  0.4978  1
  Al  Al7  1  0.3333  0.6667  0.9995  1
]