data_[Zr12Al4Zn2]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6136]
_cell_length_b [6.5296]
_cell_length_c [13.8074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr6Al2Zn]
_chemical_formula_sum '[Zr12 Al4 Zn2]'
_cell_volume [415.9450]
_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
[
  Zr  Zr0  8  0.0000  0.2493  0.1655  1
  Zr  Zr1  4  0.0000  0.2526  0.5000  1
  Al  Al2  4  0.0000  0.0000  0.3334  1
  Zn  Zn3  2  0.0000  0.0000  0.0000  1
]