CXY LATTICE,NONEQUIV.ATOMS 6 64 Cmca MODE OF CALC=RELA unit=bohr 14.768588 25.246174 10.135546 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.33130000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.66870000 Z=0.75000000 -1: X=0.25000000 Y=0.83130000 Z=0.25000000 -1: X=0.75000000 Y=0.16870000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.08590000 Z=0.21590000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.91410000 Z=0.78410000 -2: X=0.00000000 Y=0.58590000 Z=0.28410000 -2: X=0.00000000 Y=0.41410000 Z=0.71590000 W NPT= 781 R0=.000005000 RMT= 1.84 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.13520000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.86480000 Z=0.75000000 -3: X=0.25000000 Y=0.63520000 Z=0.25000000 -3: X=0.75000000 Y=0.36480000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.20230000 Z=0.03810000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.79770000 Z=0.96190000 -4: X=0.00000000 Y=0.70230000 Z=0.46190000 -4: X=0.00000000 Y=0.29770000 Z=0.53810000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.14500000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.85500000 Y=0.00000000 Z=0.00000000 -5: X=0.14500000 Y=0.50000000 Z=0.50000000 -5: X=0.85500000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.41340000 Z=0.06040000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.58660000 Z=0.93960000 -6: X=0.00000000 Y=0.91340000 Z=0.43960000 -6: X=0.00000000 Y=0.08660000 Z=0.56040000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000