B LATTICE,NONEQUIV.ATOMS 8 141 I41/amd MODE OF CALC=RELA unit=bohr 29.111231 29.111231 19.235522 90.000000 90.000000 90.000000 ATOM -1: X=0.16428000 Y=0.41428000 Z=0.87500000 MULT= 8 ISPLIT= 8 -1: X=0.83572000 Y=0.58572000 Z=0.12500000 -1: X=0.83572000 Y=0.91428000 Z=0.12500000 -1: X=0.66428000 Y=0.58572000 Z=0.37500000 -1: X=0.83572000 Y=0.41428000 Z=0.87500000 -1: X=0.16428000 Y=0.58572000 Z=0.12500000 -1: X=0.83572000 Y=0.08572000 Z=0.87500000 -1: X=0.16428000 Y=0.91428000 Z=0.12500000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.14843000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.85157000 -2: X=0.00000000 Y=0.75000000 Z=0.39843000 -2: X=0.50000000 Y=0.75000000 Z=0.10157000 Sc NPT= 781 R0=.000050000 RMT= 2.38 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.10040000 Z=0.37480000 MULT= 8 ISPLIT= 8 -3: X=0.00000000 Y=0.89960000 Z=0.62520000 -3: X=0.14960000 Y=0.75000000 Z=0.62480000 -3: X=0.35040000 Y=0.75000000 Z=0.87520000 -3: X=0.00000000 Y=0.39960000 Z=0.37480000 -3: X=0.00000000 Y=0.60040000 Z=0.62520000 -3: X=0.35040000 Y=0.25000000 Z=0.12480000 -3: X=0.14960000 Y=0.25000000 Z=0.37520000 Sc NPT= 781 R0=.000050000 RMT= 2.38 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.25000000 Z=0.87500000 Cl NPT= 781 R0=.000100000 RMT= 2.32 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33215000 Y=0.58215000 Z=0.87500000 MULT= 8 ISPLIT= 8 -5: X=0.66785000 Y=0.41785000 Z=0.12500000 -5: X=0.66785000 Y=0.08215000 Z=0.12500000 -5: X=0.83215000 Y=0.41785000 Z=0.37500000 -5: X=0.66785000 Y=0.58215000 Z=0.87500000 -5: X=0.33215000 Y=0.41785000 Z=0.12500000 -5: X=0.66785000 Y=0.91785000 Z=0.87500000 -5: X=0.33215000 Y=0.08215000 Z=0.12500000 Cl NPT= 781 R0=.000100000 RMT= 2.32 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.07782000 Z=0.12156000 MULT= 8 ISPLIT= 8 -6: X=0.00000000 Y=0.92218000 Z=0.87844000 -6: X=0.17218000 Y=0.75000000 Z=0.37156000 -6: X=0.32782000 Y=0.75000000 Z=0.12844000 -6: X=0.00000000 Y=0.42218000 Z=0.12156000 -6: X=0.00000000 Y=0.57782000 Z=0.87844000 -6: X=0.32782000 Y=0.25000000 Z=0.87156000 -6: X=0.17218000 Y=0.25000000 Z=0.62844000 Cl NPT= 781 R0=.000100000 RMT= 2.32 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.07840000 Z=0.62995000 MULT= 8 ISPLIT= 8 -7: X=0.00000000 Y=0.92160000 Z=0.37005000 -7: X=0.17160000 Y=0.75000000 Z=0.87995000 -7: X=0.32840000 Y=0.75000000 Z=0.62005000 -7: X=0.00000000 Y=0.42160000 Z=0.62995000 -7: X=0.00000000 Y=0.57840000 Z=0.37005000 -7: X=0.32840000 Y=0.25000000 Z=0.37995000 -7: X=0.17160000 Y=0.25000000 Z=0.12005000 Cl NPT= 781 R0=.000100000 RMT= 2.32 Z: 17.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -8: X=0.00000000 Y=0.75000000 Z=0.62500000 C NPT= 781 R0=.000100000 RMT= 1.95 Z: 6.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000