data_[Ca12Al4Zn12]
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 [11.2261]
_cell_length_b [4.4023]
_cell_length_c [14.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3AlZn3]
_chemical_formula_sum '[Ca12 Al4 Zn12]'
_cell_volume [690.8474]
_cell_formula_units_Z [4]
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  4  0.0261  0.5000  0.3837  1
  Ca  Ca1  4  0.1058  0.5000  0.9202  1
  Ca  Ca2  4  0.2484  0.0000  0.7667  1
  Al  Al3  4  0.2451  0.0000  0.4079  1
  Zn  Zn4  4  0.0518  0.0000  0.2390  1
  Zn  Zn5  4  0.0995  0.0000  0.0789  1
  Zn  Zn6  4  0.1270  0.0000  0.5404  1
]