data_[Ni20Ge4B8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5810]
_cell_length_b [5.5810]
_cell_length_c [10.2585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ni5GeB2]
_chemical_formula_sum '[Ni20 Ge4 B8]'
_cell_volume [319.5319]
_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
[
  Ni  Ni0  16  0.1694  0.3306  0.1317  1
  Ni  Ni1  4  0.0000  0.0000  0.0000  1
  Ge  Ge2  4  0.0000  0.0000  0.2500  1
  B  B3  8  0.1219  0.6219  0.0000  1
]