data_[Ni129Ge9B36]
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 [R3m]
_cell_length_a [7.3989]
_cell_length_b [7.3989]
_cell_length_c [36.2496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ni43(GeB4)3]
_chemical_formula_sum '[Ni129 Ge9 B36]'
_cell_volume [1718.5672]
_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
[
  Ni  Ni0  18  0.0020  0.3385  0.0002  1
  Ni  Ni1  18  0.0033  0.3334  0.8333  1
  Ni  Ni2  9  0.0155  0.5077  0.4365  1
  Ni  Ni3  9  0.0160  0.5080  0.9365  1
  Ni  Ni4  9  0.1064  0.5532  0.7227  1
  Ni  Ni5  9  0.1092  0.5546  0.2228  1
  Ni  Ni6  9  0.1748  0.3497  0.8968  1
  Ni  Ni7  9  0.1758  0.3517  0.3971  1
  Ni  Ni8  9  0.2211  0.4422  0.6106  1
  Ni  Ni9  9  0.2219  0.4437  0.1102  1
  Ni  Ni10  3  0.0000  0.0000  0.0001  1
  Ni  Ni11  3  0.0000  0.0000  0.1905  1
  Ni  Ni12  3  0.0000  0.0000  0.3089  1
  Ni  Ni13  3  0.0000  0.0000  0.3750  1
  Ni  Ni14  3  0.0000  0.0000  0.4998  1
  Ni  Ni15  3  0.0000  0.0000  0.6905  1
  Ni  Ni16  3  0.0000  0.0000  0.8095  1
  Ge  Ge17  3  0.0000  0.0000  0.1250  1
  Ge  Ge18  3  0.0000  0.0000  0.6250  1
  Ge  Ge19  3  0.0000  0.0000  0.8750  1
  B  B20  9  0.0313  0.5156  0.8788  1
  B  B21  9  0.0316  0.5158  0.3789  1
  B  B22  9  0.1822  0.3644  0.4543  1
  B  B23  9  0.1826  0.3652  0.9546  1
]