data_[Zr20Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.1308]
_cell_length_b [7.1308]
_cell_length_c [12.5486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr5Ge3]
_chemical_formula_sum '[Zr20 Ge12]'
_cell_volume [638.0759]
_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
[
  Zr  Zr0  16  0.1610  0.3390  0.1510  1
  Zr  Zr1  4  0.0000  0.0000  0.0000  1
  Ge  Ge2  8  0.1359  0.3641  0.5000  1
  Ge  Ge3  4  0.0000  0.0000  0.2500  1
]