CXY LATTICE,NONEQUIV.ATOMS 4 63 Cmcm MODE OF CALC=RELA unit=bohr 4.665167 15.337962 11.624461 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.74350000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.25650000 Z=0.75000000 Mg NPT= 781 R0=.000100000 RMT= 1.83 Z: 12.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.40 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 -3: X=0.00000000 Y=0.05700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.94300000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.36000000 Z=0.05760000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.64000000 Z=0.94240000 -4: X=0.00000000 Y=0.36000000 Z=0.44240000 -4: X=0.00000000 Y=0.64000000 Z=0.55760000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000