data_[Ba12In6Ni6Pb36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3767]
_cell_length_b [7.3767]
_cell_length_c [43.4393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2InNiPb6]
_chemical_formula_sum '[Ba12 In6 Ni6 Pb36]'
_cell_volume [2047.0759]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1120  1
  Ba  Ba1  6  0.0000  0.0000  0.2797  1
  In  In2  6  0.0000  0.0000  0.4237  1
  Ni  Ni3  3  -0.0000  -0.0000  0.5000  1
  Ni  Ni4  3  0.0000  0.0000  0.0000  1
  Pb  Pb5  18  0.0243  0.5122  0.3017  1
  Pb  Pb6  18  0.0366  0.5183  0.8633  1
]