data_[Ca8Zn8]
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 [Pmmn]
_cell_length_a [5.4250]
_cell_length_b [6.9969]
_cell_length_c [10.7372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CaZn]
_chemical_formula_sum '[Ca8 Zn8]'
_cell_volume [407.5657]
_cell_formula_units_Z [8]
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  0.0000  0.2496  0.0977  1
  Ca  Ca1  2  0.0000  0.0000  0.3839  1
  Ca  Ca2  2  0.0000  0.0000  0.7604  1
  Zn  Zn3  4  0.0000  0.3139  0.5741  1
  Zn  Zn4  2  0.0000  0.5000  0.3585  1
  Zn  Zn5  2  0.0000  0.5000  0.8209  1
]