CXY LATTICE,NONEQUIV.ATOMS 3 63 Cmcm MODE OF CALC=RELA unit=bohr 7.270721 20.303785 24.064151 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.24285000 Z=0.05476000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75715000 Z=0.94524000 -1: X=0.00000000 Y=0.24285000 Z=0.44524000 -1: X=0.00000000 Y=0.75715000 Z=0.55476000 Si NPT= 781 R0=.000100000 RMT= 2.20 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=0.00000000 Y=0.42870000 Z=0.15726000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.57130000 Z=0.84274000 -2: X=0.00000000 Y=0.42870000 Z=0.34274000 -2: X=0.00000000 Y=0.57130000 Z=0.65726000 Si NPT= 781 R0=.000100000 RMT= 2.20 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=0.02862000 Z=0.09056000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.97138000 Z=0.90944000 -3: X=0.00000000 Y=0.02862000 Z=0.40944000 -3: X=0.00000000 Y=0.97138000 Z=0.59056000 Si NPT= 781 R0=.000100000 RMT= 2.20 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000