R LATTICE,NONEQUIV.ATOMS 3 148 R-3 MODE OF CALC=RELA unit=bohr 9.635336 9.635336 28.217391 90.000000 90.000000120.000000 ATOM -1: X=0.13306000 Y=0.13306000 Z=0.13306000 MULT= 2 ISPLIT= 4 -1: X=0.86694000 Y=0.86694000 Z=0.86694000 Cd NPT= 781 R0=.000010000 RMT= 2.20 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34073000 Y=0.34073000 Z=0.34073000 MULT= 2 ISPLIT= 4 -2: X=0.65927000 Y=0.65927000 Z=0.65927000 Ge NPT= 781 R0=.000050000 RMT= 1.86 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.46380000 Y=0.68899000 Z=0.06210000 MULT= 6 ISPLIT= 8 -3: X=0.53620000 Y=0.31101000 Z=0.93790000 -3: X=0.68899000 Y=0.06210000 Z=0.46380000 -3: X=0.31101000 Y=0.93790000 Z=0.53620000 -3: X=0.06210000 Y=0.46380000 Z=0.68899000 -3: X=0.93790000 Y=0.53620000 Z=0.31101000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000