data_[Nd1Sm1Al2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3562]
_cell_length_b [4.3562]
_cell_length_c [12.3304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NdSm(AlI)2]
_chemical_formula_sum '[Nd1 Sm1 Al2 I2]'
_cell_volume [202.6428]
_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
[
  Nd  Nd0  1  0.0000  0.0000  0.8283  1
  Sm  Sm1  1  0.0000  0.0000  0.1719  1
  Al  Al2  1  0.3333  0.6667  0.0156  1
  Al  Al3  1  0.6667  0.3333  0.9879  1
  I  I4  1  0.3333  0.6667  0.6631  1
  I  I5  1  0.6667  0.3333  0.3331  1
]