P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 19.588901 7.974644 33.759957 90.000000 90.000000 90.000000 ATOM -1: X=0.32260000 Y=0.25000000 Z=0.06540000 MULT= 4 ISPLIT= 8 -1: X=0.67740000 Y=0.75000000 Z=0.93460000 -1: X=0.82260000 Y=0.25000000 Z=0.43460000 -1: X=0.17740000 Y=0.75000000 Z=0.56540000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.18090000 Y=0.25000000 Z=0.86740000 MULT= 4 ISPLIT= 8 -2: X=0.81910000 Y=0.75000000 Z=0.13260000 -2: X=0.68090000 Y=0.25000000 Z=0.63260000 -2: X=0.31910000 Y=0.75000000 Z=0.36740000 Al NPT= 781 R0=.000100000 RMT= 2.29 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.17030000 Y=0.25000000 Z=0.39900000 MULT= 4 ISPLIT= 8 -3: X=0.82970000 Y=0.75000000 Z=0.60100000 -3: X=0.67030000 Y=0.25000000 Z=0.10100000 -3: X=0.32970000 Y=0.75000000 Z=0.89900000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.11260000 Y=0.25000000 Z=0.72500000 MULT= 4 ISPLIT= 8 -4: X=0.88740000 Y=0.75000000 Z=0.27500000 -4: X=0.61260000 Y=0.25000000 Z=0.77500000 -4: X=0.38740000 Y=0.75000000 Z=0.22500000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.46340000 Y=0.25000000 Z=0.54930000 MULT= 4 ISPLIT= 8 -5: X=0.53660000 Y=0.75000000 Z=0.45070000 -5: X=0.96340000 Y=0.25000000 Z=0.95070000 -5: X=0.03660000 Y=0.75000000 Z=0.04930000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.07070000 Y=0.25000000 Z=0.25160000 MULT= 4 ISPLIT= 8 -6: X=0.92930000 Y=0.75000000 Z=0.74840000 -6: X=0.57070000 Y=0.25000000 Z=0.24840000 -6: X=0.42930000 Y=0.75000000 Z=0.75160000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000