P LATTICE,NONEQUIV.ATOMS 8 2 P-1 MODE OF CALC=RELA unit=bohr 12.247315 12.419280 12.492979 89.246000 89.304000 88.169000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 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=0.23100000 Y=0.56400000 Z=0.41700000 MULT= 2 ISPLIT= 8 -2: X=0.76900000 Y=0.43600000 Z=0.58300000 Mo NPT= 781 R0=.000010000 RMT= 2.31 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.41800000 Y=0.23200000 Z=0.56800000 MULT= 2 ISPLIT= 8 -3: X=0.58200000 Y=0.76800000 Z=0.43200000 Mo NPT= 781 R0=.000010000 RMT= 2.31 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.56700000 Y=0.41800000 Z=0.22600000 MULT= 2 ISPLIT= 8 -4: X=0.43300000 Y=0.58200000 Z=0.77400000 Mo NPT= 781 R0=.000010000 RMT= 2.31 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12600000 Y=0.38500000 Z=0.76500000 MULT= 2 ISPLIT= 8 -5: X=0.87400000 Y=0.61500000 Z=0.23500000 S NPT= 781 R0=.000100000 RMT= 1.99 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 -6: X=0.23200000 Y=0.25500000 Z=0.22500000 MULT= 2 ISPLIT= 8 -6: X=0.76800000 Y=0.74500000 Z=0.77500000 S NPT= 781 R0=.000100000 RMT= 1.99 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 -7: X=0.37300000 Y=0.71800000 Z=0.12300000 MULT= 2 ISPLIT= 8 -7: X=0.62700000 Y=0.28200000 Z=0.87700000 S NPT= 781 R0=.000100000 RMT= 1.99 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=0.74800000 Y=0.14400000 Z=0.35900000 MULT= 2 ISPLIT= 8 -8: X=0.25200000 Y=0.85600000 Z=0.64100000 S NPT= 781 R0=.000100000 RMT= 1.99 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000