B LATTICE,NONEQUIV.ATOMS 6 44 Imm2 MODE OF CALC=RELA unit=bohr 14.843799 17.498864 9.072575 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.15920000 MULT= 1 ISPLIT= 8 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.12700000 Z=0.63970000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.87300000 Z=0.63970000 Si NPT= 781 R0=.000100000 RMT= 1.49 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=0.20347000 Y=0.16042000 Z=0.14810000 MULT= 4 ISPLIT= 8 -3: X=0.79653000 Y=0.83958000 Z=0.14810000 -3: X=0.79653000 Y=0.16042000 Z=0.14810000 -3: X=0.20347000 Y=0.83958000 Z=0.14810000 Si NPT= 781 R0=.000100000 RMT= 1.49 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 -4: X=0.29130000 Y=0.00000000 Z=0.21440000 MULT= 2 ISPLIT= 8 -4: X=0.70870000 Y=0.00000000 Z=0.21440000 N NPT= 781 R0=.000100000 RMT= 1.65 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.18390000 Z=0.29450000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.81610000 Z=0.29450000 N NPT= 781 R0=.000100000 RMT= 1.65 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.31810000 Y=0.30290000 Z=0.29400000 MULT= 4 ISPLIT= 8 -6: X=0.68190000 Y=0.69710000 Z=0.29400000 -6: X=0.68190000 Y=0.30290000 Z=0.29400000 -6: X=0.31810000 Y=0.69710000 Z=0.29400000 N NPT= 781 R0=.000100000 RMT= 1.65 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000