data_[Ca6Zn45Ni6]
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 [R-3m]
_cell_length_a [8.9956]
_cell_length_b [8.9956]
_cell_length_c [13.1315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Zn15Ni2]
_chemical_formula_sum '[Ca6 Zn45 Ni6]'
_cell_volume [920.2449]
_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  6  0.0000  0.0000  0.3354  1.0
  Zn  Zn1  18  0.0000  0.2845  0.0000  1.0
  Zn  Zn2  18  0.0025  0.5013  0.8491  1.0
  Zn  Zn3  9  0.0000  0.5000  0.5000  1.0
  Ni  Ni4  6  0.0000  0.0000  0.0985  1.0
]