data_[Ca4Zn4Ni20]
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 [Pnma]
_cell_length_a [7.8748]
_cell_length_b [4.8506]
_cell_length_c [10.0262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaZnNi5]
_chemical_formula_sum '[Ca4 Zn4 Ni20]'
_cell_volume [382.9744]
_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  0.2418  0.2500  0.0600  1
  Zn  Zn1  4  0.1392  0.7500  0.8576  1
  Ni  Ni2  8  0.0670  0.0039  0.3112  1
  Ni  Ni3  4  0.0592  0.7500  0.1011  1
  Ni  Ni4  4  0.0970  0.2500  0.5180  1
  Ni  Ni5  4  0.1840  0.2500  0.7514  1
]