AtomNames=['Cu',   'O',  'Nd' ]
cellvectors=Numeric.array( 
         [ 
           [3.95  , 0.0     ,  0.0],
           [0.0   , 3.95    ,  0.0], 
           [0.0   , 0.0     ,  12.06556] 
         ] )
PositionsList=[
          Numeric.array(  
              [ [0.0,       0.0,       0.0  ],
                [0.5,       0.5,       0.5  ]
              ]    
          ),
          Numeric.array(
              [ [0.5,       0.0,       0.0  ],
                [0.0,       0.5,       0.0  ],
                [0.5,       0.0,       0.25 ],
                [0.0,       0.5,       0.25 ],
                [1.0,       0.5,       0.5  ],
                [0.5,       1.0,       0.5  ],
                [1.0,       0.5,       0.75],
                [0.5,       1.0,       0.75],            
              ]
           ),
           Numeric.array(
              [ [0.0,       0.0,       0.352],
                [0.5,       0.5,       0.148],
                [0.5,       0.5,       0.852],
                [1.0,       1.0,       0.648]        
              ]
           )
]
SeekedTetragon=[('Cu',0),('O',1),('Nd',0),('Nd',2)]
dr_shell=0.05
num_nei=3





