P LATTICE,NONEQUIV.ATOMS 4 33 Pna21 MODE OF CALC=RELA unit=bohr 9.405167 10.860256 8.832580 90.000000 90.000000 90.000000 ATOM -1: X=0.41700000 Y=0.12500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.58300000 Y=0.87500000 Z=0.50000000 -1: X=0.08300000 Y=0.62500000 Z=0.50000000 -1: X=0.91700000 Y=0.37500000 Z=0.00000000 Be NPT= 781 R0=.000100000 RMT= 1.57 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.08300000 Y=0.12500000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.91700000 Y=0.87500000 Z=0.00000000 -2: X=0.41700000 Y=0.62500000 Z=0.00000000 -2: X=0.58300000 Y=0.37500000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.57 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=0.08300000 Y=0.12500000 Z=0.12400000 MULT= 4 ISPLIT= 8 -3: X=0.91700000 Y=0.87500000 Z=0.62400000 -3: X=0.41700000 Y=0.62500000 Z=0.62400000 -3: X=0.58300000 Y=0.37500000 Z=0.12400000 N NPT= 781 R0=.000100000 RMT= 1.73 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08300000 Y=0.62500000 Z=0.12400000 MULT= 4 ISPLIT= 8 -4: X=0.91700000 Y=0.37500000 Z=0.62400000 -4: X=0.41700000 Y=0.12500000 Z=0.62400000 -4: X=0.58300000 Y=0.87500000 Z=0.12400000 N NPT= 781 R0=.000100000 RMT= 1.73 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000