data_[Nb4Zn64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.6701]
_cell_length_b [11.4071]
_cell_length_c [11.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbZn16]
_chemical_formula_sum '[Nb4 Zn64]'
_cell_volume [1017.6250]
_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
[
  Nb  Nb0  4  0.0000  0.0483  0.2500  1
  Zn  Zn1  16  0.1684  0.1868  0.0694  1
  Zn  Zn2  16  0.2028  0.4474  0.1338  1
  Zn  Zn3  8  0.0000  0.1757  0.6405  1
  Zn  Zn4  8  0.0000  0.3804  0.5322  1
  Zn  Zn5  8  0.1633  0.3563  0.7500  1
  Zn  Zn6  4  0.0000  0.0000  0.0000  1
  Zn  Zn7  4  0.0000  0.2910  0.2500  1
]