def __init__(self, Positions, Elements, Orientations=None, Name=None):
    'Positions: 3 x nAtom matrix. Given in atomic units (ABohr).\n      Elements: element name (e.g., H) for each of the positions.\n      Orientations: If given, a [3,3,N] array encoding the standard\n      orientation of the given atoms (for replicating potentials!). For\n      each atom there is a orthogonal 3x3 matrix denoting the ex,ey,ez\n      directions.'
    self.Pos = Positions
    assert ((self.Pos.shape[0] == 3) and (self.Pos.shape[1] == len(Elements)))
    self.Elements = Elements
    self.Orientations = Orientations
    self.Name = Name
Positions: 3 x nAtom matrix. Given in atomic units (ABohr).
Elements: element name (e.g., H) for each of the positions.
Orientations: If given, a [3,3,N] array encoding the standard
orientation of the given atoms (for replicating potentials!). For
each atom there is a orthogonal 3x3 matrix denoting the ex,ey,ez
directions.
def __init__(self, Positions, Elements, Orientations=None, Name=None):
    'Positions: 3 x nAtom matrix. Given in atomic units (ABohr).\n      Elements: element name (e.g., H) for each of the positions.\n      Orientations: If given, a [3,3,N] array encoding the standard\n      orientation of the given atoms (for replicating potentials!). For\n      each atom there is a orthogonal 3x3 matrix denoting the ex,ey,ez\n      directions.'
    self.Pos = Positions
    assert ((self.Pos.shape[0] == 3) and (self.Pos.shape[1] == len(Elements)))
    self.Elements = Elements
    self.Orientations = Orientations
    self.Name = Name