data_[Ca6Zn51]
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 [R-3m]
_cell_length_a [9.2062]
_cell_length_b [9.2062]
_cell_length_c [13.2667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Zn17]
_chemical_formula_sum '[Ca6 Zn51]'
_cell_volume [973.7754]
_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  0.3375  1.0
  Zn  Zn1  18  0.0000  0.2964  0.0000  1.0
  Zn  Zn2  18  0.0070  0.5035  0.1533  1.0
  Zn  Zn3  9  0.0000  0.5000  0.5000  1.0
  Zn  Zn4  6  0.0000  0.0000  0.1022  1.0
]