44 As_3 Co & Im(-3) -- T^5_h (#204) & cI32 & D0_3 & Skutterudite & Ni for Co Ni -2.05137500 -2.05137500 -2.05137500 As -4.10275000 -1.27841700 -2.86043700 As -2.86043700 -4.10275000 -1.27841700 As -1.27841700 -2.86043700 -4.10275000 Ni 2.05137500 -2.05137500 -2.05137500 As 4.10275000 -1.27841700 -2.86043700 As 2.86043700 -4.10275000 -1.27841700 As 1.27841700 -2.86043700 -4.10275000 Ni -2.05137500 2.05137500 -2.05137500 As -2.86043700 4.10275000 -1.27841700 As -1.27841700 2.86043700 -4.10275000 As -4.10275000 1.27841700 -2.86043700 Ni -2.05137500 -2.05137500 2.05137500 As -4.10275000 -1.27841700 2.86043700 As -1.27841700 -2.86043700 4.10275000 As -2.86043700 -4.10275000 1.27841700 Ni 2.05137500 2.05137500 2.05137500 Ni -2.05137500 2.05137500 2.05137500 Ni 2.05137500 -2.05137500 2.05137500 Ni 2.05137500 2.05137500 -2.05137500 As .00000000 2.82433300 1.24231300 As .00000000 2.82433300 -1.24231300 As 1.24231300 .00000000 2.82433300 As -1.24231300 .00000000 2.82433300 As 2.82433300 1.24231300 .00000000 As 2.82433300 -1.24231300 .00000000 As .00000000 -2.82433300 -1.24231300 As .00000000 -2.82433300 1.24231300 As -1.24231300 .00000000 -2.82433300 As 1.24231300 .00000000 -2.82433300 As -2.82433300 -1.24231300 .00000000 As -2.82433300 1.24231300 .00000000 As 2.86043700 4.10275000 -1.27841700 As 4.10275000 1.27841700 -2.86043700 As 1.27841700 2.86043700 -4.10275000 As 4.10275000 -1.27841700 2.86043700 As 2.86043700 -4.10275000 1.27841700 As 1.27841700 -2.86043700 4.10275000 As -1.27841700 2.86043700 4.10275000 As -4.10275000 1.27841700 2.86043700 As -2.86043700 4.10275000 1.27841700 As 4.10275000 1.27841700 2.86043700 As 2.86043700 4.10275000 1.27841700 As 1.27841700 2.86043700 4.10275000 **************************************** Primitive vectors a(1) = -4.10275000 4.10275000 4.10275000 a(2) = 4.10275000 -4.10275000 4.10275000 a(3) = 4.10275000 4.10275000 -4.10275000 Volume = 276.23910216 Reciprocal vectors b(1) = .00000000 .12186948 .12186948 b(2) = .12186948 .00000000 .12186948 b(3) = .12186948 .12186948 .00000000 Basis Vectors: Atom Lattice Coordinates Cartesian Coordinates Ni .50000000 .50000000 .50000000 2.05137500 2.05137500 2.05137500 Ni .50000000 .00000000 .00000000 -2.05137500 2.05137500 2.05137500 Ni .00000000 .50000000 .00000000 2.05137500 -2.05137500 2.05137500 Ni .00000000 .00000000 .50000000 2.05137500 2.05137500 -2.05137500 As .49560002 .15140004 .34419999 .00000000 2.82433300 1.24231300 As .19279995 -.15140004 .34419999 -.00000000 2.82433300 -1.24231300 As .34419999 .49560002 .15140004 1.24231300 .00000000 2.82433300 As .34419999 .19279995 -.15140004 -1.24231300 .00000000 2.82433300 As .15140004 .34419999 .49560002 2.82433300 1.24231300 .00000000 As -.15140004 .34419999 .19279995 2.82433300 -1.24231300 -.00000000 As -.49560002 -.15140004 -.34419999 -.00000000 -2.82433300 -1.24231300 As -.19279995 .15140004 -.34419999 .00000000 -2.82433300 1.24231300 As -.34419999 -.49560002 -.15140004 -1.24231300 -.00000000 -2.82433300 As -.34419999 -.19279995 .15140004 1.24231300 -.00000000 -2.82433300 As -.15140004 -.34419999 -.49560002 -2.82433300 -1.24231300 -.00000000 As .15140004 -.34419999 -.19279995 -2.82433300 1.24231300 .00000000