We used ISODISTORT to carry out symmetry mode analysis of 3. We first investigated the Ni[Bi(SCN) 6 ] -framework and found that the distortion of the structure from the hypothetical parent Pm 3m structure (from the rocksalt M-site ordered Fm 3m structure) could be described well by six symmetry-adapted distortion modes in addition to rocksalt M-site order, one of which describes the global contraction of the structure Γ + 1 (Γ + 1 ), and four which describe cooperative rigid octahedral rotations: