data_[Zr36Al3Sn18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.7482]
_cell_length_b [10.7482]
_cell_length_c [12.8654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr12AlSn6]
_chemical_formula_sum '[Zr36 Al3 Sn18]'
_cell_volume [1287.1453]
_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
[
  Zr  Zr0  18  0.0471  0.1834  0.8122  1
  Zr  Zr1  18  0.0651  0.8474  0.4136  1
  Al  Al2  3  0.0000  0.0000  0.0000  1
  Sn  Sn3  18  0.0230  0.4341  0.7107  1
]