data_[Ca9Al3Zn24]
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 [R3m]
_cell_length_a [5.4001]
_cell_length_b [5.4001]
_cell_length_c [27.4679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3AlZn8]
_chemical_formula_sum '[Ca9 Al3 Zn24]'
_cell_volume [693.6749]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0051  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4960  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6242  1.0
  Al  Al3  3  0.0000  0.0000  0.1296  1.0
  Zn  Zn4  9  0.0016  0.5008  0.0624  1.0
  Zn  Zn5  9  0.1674  0.3347  0.8944  1.0
  Zn  Zn6  3  0.0000  0.0000  0.3132  1.0
  Zn  Zn7  3  0.0000  0.0000  0.8117  1.0
]