data_[Ca18Al18Zn18]
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 [R-3m]
_cell_length_a [5.6411]
_cell_length_b [5.6411]
_cell_length_c [40.8706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaAlZn]
_chemical_formula_sum '[Ca18 Al18 Zn18]'
_cell_volume [1126.3577]
_cell_formula_units_Z [18]
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  6  0.0000  0.0000  0.0421  1.0
  Ca  Ca1  6  0.0000  0.0000  0.1795  1.0
  Ca  Ca2  6  0.0000  0.0000  0.2638  1.0
  Al  Al3  9  0.0000  0.5000  0.0000  1.0
  Al  Al4  6  0.0000  0.0000  0.3909  1.0
  Al  Al5  3  -0.0000  -0.0000  0.5000  1.0
  Zn  Zn6  18  0.0065  0.5033  0.7788  1.0
]