data_[In3Ni36B18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5727]
_cell_length_b [9.5727]
_cell_length_c [7.1871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In(Ni2B)6]
_chemical_formula_sum '[In3 Ni36 B18]'
_cell_volume [570.3626]
_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
[
  In  In0  3  0.0000  0.0000  0.0000  1.0
  Ni  Ni1  18  0.0000  0.3697  0.5000  1.0
  Ni  Ni2  18  0.0881  0.1762  0.3555  1.0
  B  B3  18  0.0465  0.5233  0.2791  1.0
]