data_[Ca20Zn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2612]
_cell_length_b [6.9323]
_cell_length_c [7.8732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca5Zn2]
_chemical_formula_sum '[Ca20 Zn8]'
_cell_volume [933.8891]
_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  8  0.0912  0.1123  0.4238  1
  Ca  Ca1  8  0.2195  0.4132  0.8100  1
  Ca  Ca2  4  0.0000  0.4154  0.7500  1
  Zn  Zn3  8  0.1098  0.2990  0.0793  1
]