R LATTICE,NONEQUIV.ATOMS 3 161 R3c MODE OF CALC=RELA unit=bohr 10.233811 10.233811 27.079962 90.000000 90.000000120.000000 ATOM -1: X=0.21814000 Y=0.21814000 Z=0.21814000 MULT= 2 ISPLIT= 4 -1: X=0.71814000 Y=0.71814000 Z=0.71814000 Pb NPT= 781 R0=.000005000 RMT= 2.18 Z: 82.00000 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= 2 ISPLIT= 4 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Zn NPT= 781 R0=.000050000 RMT= 2.05 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12000000 Y=0.40671000 Z=0.80590000 MULT= 6 ISPLIT= 8 -3: X=0.40671000 Y=0.80590000 Z=0.12000000 -3: X=0.62000000 Y=0.30590000 Z=0.90671000 -3: X=0.80590000 Y=0.12000000 Z=0.40671000 -3: X=0.30590000 Y=0.90671000 Z=0.62000000 -3: X=0.90671000 Y=0.62000000 Z=0.30590000 O NPT= 781 R0=.000100000 RMT= 1.76 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000