data_[Ca2Al2Zn22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3459]
_cell_length_b [12.5638]
_cell_length_c [6.8323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAlZn11]
_chemical_formula_sum '[Ca2 Al2 Zn22]'
_cell_volume [422.7583]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  Al  Al1  2  0.0000  0.5000  0.5000  1
  Zn  Zn2  8  0.1106  0.3891  0.2183  1
  Zn  Zn3  8  0.1742  0.8225  0.3530  1
  Zn  Zn4  4  0.2500  0.2500  0.0000  1
  Zn  Zn5  2  0.0000  0.0000  0.5000  1
]