P LATTICE,NONEQUIV.ATOMS 6 57 Pbcm MODE OF CALC=RELA unit=bohr 10.134601 19.201507 14.857027 90.000000 90.000000 90.000000 ATOM -1: X=0.03020000 Y=0.01490000 Z=0.25000000 MULT= 4 ISPLIT=15 -1: X=0.96980000 Y=0.98510000 Z=0.75000000 -1: X=0.96980000 Y=0.51490000 Z=0.25000000 -1: X=0.03020000 Y=0.48510000 Z=0.75000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.36600000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.63400000 Y=0.75000000 Z=0.00000000 -2: X=0.36600000 Y=0.25000000 Z=0.50000000 -2: X=0.63400000 Y=0.75000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26800000 Y=0.21400000 Z=0.25000000 MULT= 4 ISPLIT=15 -3: X=0.73200000 Y=0.78600000 Z=0.75000000 -3: X=0.73200000 Y=0.71400000 Z=0.25000000 -3: X=0.26800000 Y=0.28600000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -4: X=0.14300000 Y=0.39500000 Z=0.02700000 MULT= 8 ISPLIT=15 -4: X=0.85700000 Y=0.60500000 Z=0.97300000 -4: X=0.14300000 Y=0.39500000 Z=0.47300000 -4: X=0.85700000 Y=0.60500000 Z=0.52700000 -4: X=0.85700000 Y=0.89500000 Z=0.02700000 -4: X=0.14300000 Y=0.10500000 Z=0.97300000 -4: X=0.85700000 Y=0.89500000 Z=0.47300000 -4: X=0.14300000 Y=0.10500000 Z=0.52700000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.24400000 Y=0.61500000 Z=0.25000000 MULT= 4 ISPLIT=15 -5: X=0.75600000 Y=0.38500000 Z=0.75000000 -5: X=0.75600000 Y=0.11500000 Z=0.25000000 -5: X=0.24400000 Y=0.88500000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.69100000 Y=0.41300000 Z=0.25000000 MULT= 4 ISPLIT=15 -6: X=0.30900000 Y=0.58700000 Z=0.75000000 -6: X=0.30900000 Y=0.91300000 Z=0.25000000 -6: X=0.69100000 Y=0.08700000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000