CXY LATTICE,NONEQUIV.ATOMS 9 63 Cmcm MODE OF CALC=RELA unit=bohr 23.963617 24.037316 19.551107 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25220000 Z=0.08320000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.74780000 Z=0.91680000 -1: X=0.00000000 Y=0.25220000 Z=0.41680000 -1: X=0.00000000 Y=0.74780000 Z=0.58320000 Si NPT= 781 R0=.000100000 RMT= 1.81 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.13460000 Y=0.44750000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.86540000 Y=0.55250000 Z=0.75000000 -2: X=0.86540000 Y=0.44750000 Z=0.25000000 -2: X=0.13460000 Y=0.55250000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.81 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.54770000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.45230000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.13890000 Y=0.34920000 Z=0.07950000 MULT= 8 ISPLIT= 8 -4: X=0.86110000 Y=0.65080000 Z=0.92050000 -4: X=0.13890000 Y=0.34920000 Z=0.42050000 -4: X=0.86110000 Y=0.65080000 Z=0.57950000 -4: X=0.86110000 Y=0.34920000 Z=0.07950000 -4: X=0.13890000 Y=0.65080000 Z=0.92050000 -4: X=0.86110000 Y=0.34920000 Z=0.42050000 -4: X=0.13890000 Y=0.65080000 Z=0.57950000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.15400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.84600000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.15790000 Z=0.57720000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.84210000 Z=0.42280000 -6: X=0.00000000 Y=0.15790000 Z=0.92280000 -6: X=0.00000000 Y=0.84210000 Z=0.07720000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.23450000 Y=0.03860000 Z=0.25000000 MULT= 4 ISPLIT= 8 -7: X=0.76550000 Y=0.96140000 Z=0.75000000 -7: X=0.76550000 Y=0.03860000 Z=0.25000000 -7: X=0.23450000 Y=0.96140000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.00 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.15270000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.84730000 Y=0.00000000 Z=0.00000000 -8: X=0.15270000 Y=0.00000000 Z=0.50000000 -8: X=0.84730000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 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 -9: X=0.33750000 Y=0.24510000 Z=0.25000000 MULT= 4 ISPLIT= 8 -9: X=0.66250000 Y=0.75490000 Z=0.75000000 -9: X=0.66250000 Y=0.24510000 Z=0.25000000 -9: X=0.33750000 Y=0.75490000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000