data_[Ca2Zn12Ni8]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.3090]
_cell_length_b [6.3090]
_cell_length_c [8.9682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ca(Zn3Ni2)2]
_chemical_formula_sum '[Ca2 Zn12 Ni8]'
_cell_volume [356.9621]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Zn  Zn1  8  0.1951  0.8049  0.7038  1
  Zn  Zn2  4  0.0000  0.5000  0.0000  1
  Ni  Ni3  8  0.1564  0.1564  0.5762  1
]