data_[Al3In3Sb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5512]
_cell_length_b [4.5512]
_cell_length_c [22.2386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlInSb2]
_chemical_formula_sum '[Al3 In3 Sb6]'
_cell_volume [398.9287]
_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
[
  Al  Al0  3  0.0000  0.0000  0.0004  1.0
  In  In1  3  0.0000  0.0000  0.4995  1.0
  Sb  Sb2  3  0.0000  0.0000  0.3706  1.0
  Sb  Sb3  3  0.0000  0.0000  0.8795  1.0
]