data_[Sm4Zr4Al16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7544]
_cell_length_b [7.7544]
_cell_length_c [7.7544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmZrAl4]
_chemical_formula_sum '[Sm4 Zr4 Al16]'
_cell_volume [466.2736]
_cell_formula_units_Z [4]
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  4  0.2500  0.2500  0.2500  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  Al  Al2  16  0.1253  0.3747  0.8747  1
]