data_[Ba2Ni2Pb6]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.0466]
_cell_length_b [5.0466]
_cell_length_c [11.4173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BaNiPb3]
_chemical_formula_sum '[Ba2 Ni2 Pb6]'
_cell_volume [290.7760]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9985  1.0
  Ni  Ni1  2  0.0000  0.0000  0.6620  1.0
  Pb  Pb2  4  0.0000  0.5000  0.2469  1.0
  Pb  Pb3  2  0.0000  0.0000  0.4322  1.0
]