R LATTICE,NONEQUIV.ATOMS 3 160 R3m MODE OF CALC=RELA unit=bohr 14.486641 14.486641 17.872839 90.000000 90.000000120.000000 ATOM -1: X=0.48540000 Y=0.48540000 Z=0.48540000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 2.32 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 -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50240000 Y=0.05379000 Z=0.50240000 MULT= 3 ISPLIT= 8 -3: X=0.05379000 Y=0.50240000 Z=0.50240000 -3: X=0.50240000 Y=0.50240000 Z=0.05379000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000