data_[Mg34Al2Zn22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2247]
_cell_length_b [14.0421]
_cell_length_c [9.0722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg17AlZn11]
_chemical_formula_sum '[Mg34 Al2 Zn22]'
_cell_volume [1098.7245]
_cell_formula_units_Z [2]
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
[
  Mg  Mg0  4  0.0091  0.3038  0.3158  1
  Mg  Mg1  4  0.0392  0.3649  0.0032  1
  Mg  Mg2  4  0.1998  0.2000  0.6768  1
  Mg  Mg3  4  0.3235  0.3190  0.9975  1
  Mg  Mg4  4  0.3393  0.3373  0.4029  1
  Mg  Mg5  4  0.4587  0.1485  0.6109  1
  Mg  Mg6  2  0.0037  0.0000  0.6598  1
  Mg  Mg7  2  0.1113  0.5000  0.3079  1
  Mg  Mg8  2  0.3141  0.0000  0.7092  1
  Mg  Mg9  2  0.3170  0.0000  0.3128  1
  Mg  Mg10  2  0.4947  0.5000  0.9912  1
  Al  Al11  2  0.3194  0.5000  0.1785  1
  Zn  Zn12  4  0.0007  0.1886  0.8192  1
  Zn  Zn13  4  0.0926  0.0958  0.3684  1
  Zn  Zn14  4  0.1716  0.1863  0.1738  1
  Zn  Zn15  4  0.2394  0.4044  0.6398  1
  Zn  Zn16  4  0.2693  0.0930  0.9930  1
  Zn  Zn17  2  0.1531  0.5000  0.8374  1
]