data_[Ba4Ni36Ge16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0797]
_cell_length_b [8.0797]
_cell_length_c [11.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaNi9Ge4]
_chemical_formula_sum '[Ba4 Ni36 Ge16]'
_cell_volume [778.4303]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.2500  1
  Ni  Ni1  16  0.0678  0.7933  0.5000  1
  Ni  Ni2  16  0.1209  0.3791  0.1803  1
  Ni  Ni3  4  0.0000  0.5000  0.0000  1
  Ge  Ge4  16  0.1741  0.3259  0.6206  1
]