P LATTICE,NONEQUIV.ATOMS 9 4 P21 MODE OF CALC=RELA unit=bohr 15.419976 11.301129 9.069930 90.000000 90.000000 93.477000 ATOM -1: X=0.60582000 Y=0.55820000 Z=0.13460000 MULT= 2 ISPLIT= 8 -1: X=0.39418000 Y=0.44180000 Z=0.63460000 Si NPT= 781 R0=.000100000 RMT= 1.36 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 -2: X=0.06411000 Y=0.63085000 Z=0.71910000 MULT= 2 ISPLIT= 8 -2: X=0.93589000 Y=0.36915000 Z=0.21910000 Si NPT= 781 R0=.000100000 RMT= 1.36 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=0.43890000 Y=0.48090000 Z=0.30340000 MULT= 2 ISPLIT= 8 -3: X=0.56110000 Y=0.51910000 Z=0.80340000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32920000 Y=0.19220000 Z=0.69160000 MULT= 2 ISPLIT= 8 -4: X=0.67080000 Y=0.80780000 Z=0.19160000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.73630000 Y=0.36940000 Z=0.20830000 MULT= 2 ISPLIT= 8 -5: X=0.26370000 Y=0.63060000 Z=0.70830000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.99370000 Y=0.14690000 Z=0.34850000 MULT= 2 ISPLIT= 8 -6: X=0.00630000 Y=0.85310000 Z=0.84850000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00030000 Y=0.59520000 Z=0.39670000 MULT= 2 ISPLIT= 8 -7: X=0.99970000 Y=0.40480000 Z=0.89670000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.68622000 Y=0.03201000 Z=0.68750000 MULT= 2 ISPLIT= 8 -8: X=0.31378000 Y=0.96799000 Z=0.18750000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.09400000 Y=0.13100000 Z=0.70360000 MULT= 2 ISPLIT= 8 -9: X=0.90600000 Y=0.86900000 Z=0.20360000 Li NPT= 781 R0=.000100000 RMT= 1.60 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000