P LATTICE,NONEQUIV.ATOMS 9 57 Pbcm MODE OF CALC=RELA unit=bohr 11.270138 31.054625 12.134498 90.000000 90.000000 90.000000 ATOM -1: X=0.30617000 Y=0.09608000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.69383000 Y=0.90392000 Z=0.75000000 -1: X=0.69383000 Y=0.59608000 Z=0.25000000 -1: X=0.30617000 Y=0.40392000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 1.66 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08590000 Y=0.27256000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.91410000 Y=0.72744000 Z=0.75000000 -2: X=0.91410000 Y=0.77256000 Z=0.25000000 -2: X=0.08590000 Y=0.22744000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.04 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13620000 Y=0.58528000 Z=0.50760000 MULT= 8 ISPLIT= 8 -3: X=0.86380000 Y=0.41472000 Z=0.49240000 -3: X=0.13620000 Y=0.58528000 Z=0.99240000 -3: X=0.86380000 Y=0.41472000 Z=0.00760000 -3: X=0.86380000 Y=0.08528000 Z=0.50760000 -3: X=0.13620000 Y=0.91472000 Z=0.49240000 -3: X=0.86380000 Y=0.08528000 Z=0.99240000 -3: X=0.13620000 Y=0.91472000 Z=0.00760000 Na NPT= 781 R0=.000100000 RMT= 2.04 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.57950000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.42050000 Y=0.75000000 Z=0.00000000 -4: X=0.57950000 Y=0.25000000 Z=0.50000000 -4: X=0.42050000 Y=0.75000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.04 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.44530000 Y=0.41152000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.55470000 Y=0.58848000 Z=0.75000000 -5: X=0.55470000 Y=0.91152000 Z=0.25000000 -5: X=0.44530000 Y=0.08848000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.04 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25360000 Y=0.15397000 Z=0.03790000 MULT= 8 ISPLIT= 8 -6: X=0.74640000 Y=0.84603000 Z=0.96210000 -6: X=0.25360000 Y=0.15397000 Z=0.46210000 -6: X=0.74640000 Y=0.84603000 Z=0.53790000 -6: X=0.74640000 Y=0.65397000 Z=0.03790000 -6: X=0.25360000 Y=0.34603000 Z=0.96210000 -6: X=0.74640000 Y=0.65397000 Z=0.46210000 -6: X=0.25360000 Y=0.34603000 Z=0.53790000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11250000 Y=0.02197000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.88750000 Y=0.97803000 Z=0.75000000 -7: X=0.88750000 Y=0.52197000 Z=0.25000000 -7: X=0.11250000 Y=0.47803000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.75000000 Y=0.32368000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.25000000 Y=0.67632000 Z=0.75000000 -8: X=0.25000000 Y=0.82368000 Z=0.25000000 -8: X=0.75000000 Y=0.17632000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.57200000 Y=0.06104000 Z=0.25000000 MULT= 4 ISPLIT= 8 -9: X=0.42800000 Y=0.93896000 Z=0.75000000 -9: X=0.42800000 Y=0.56104000 Z=0.25000000 -9: X=0.57200000 Y=0.43896000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.50 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000