B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 19.124028 19.124028 29.366344 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25200000 Z=0.31000000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.74800000 Z=0.69000000 -1: X=0.74800000 Y=0.00000000 Z=0.31000000 -1: X=0.25200000 Y=0.00000000 Z=0.69000000 -1: X=0.00000000 Y=0.74800000 Z=0.31000000 -1: X=0.00000000 Y=0.25200000 Z=0.69000000 -1: X=0.25200000 Y=0.00000000 Z=0.31000000 -1: X=0.74800000 Y=0.00000000 Z=0.69000000 Sc NPT= 781 R0=.000050000 RMT= 2.44 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 -2: X=0.32100000 Y=0.32100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.67900000 Y=0.67900000 Z=0.00000000 -2: X=0.67900000 Y=0.32100000 Z=0.00000000 -2: X=0.32100000 Y=0.67900000 Z=0.00000000 Sc NPT= 781 R0=.000050000 RMT= 2.44 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.16100000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.83900000 Sc NPT= 781 R0=.000050000 RMT= 2.44 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 -4: X=0.00000000 Y=0.32400000 Z=0.10200000 MULT= 8 ISPLIT= 8 -4: X=0.00000000 Y=0.67600000 Z=0.89800000 -4: X=0.67600000 Y=0.00000000 Z=0.10200000 -4: X=0.32400000 Y=0.00000000 Z=0.89800000 -4: X=0.00000000 Y=0.67600000 Z=0.10200000 -4: X=0.00000000 Y=0.32400000 Z=0.89800000 -4: X=0.32400000 Y=0.00000000 Z=0.10200000 -4: X=0.67600000 Y=0.00000000 Z=0.89800000 Sc NPT= 781 R0=.000050000 RMT= 2.44 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 -5: X=0.13700000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.86300000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.13700000 Z=0.00000000 -5: X=0.50000000 Y=0.86300000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.28 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.38700000 MULT= 2 ISPLIT=-2 -6: X=0.00000000 Y=0.00000000 Z=0.61300000 Ge NPT= 781 R0=.000050000 RMT= 2.28 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.12000000 Y=0.12000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.88000000 Y=0.88000000 Z=0.00000000 -7: X=0.88000000 Y=0.12000000 Z=0.00000000 -7: X=0.12000000 Y=0.88000000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.28 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -8: X=0.00000000 Y=0.50000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.28 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.21000000 Y=0.21000000 Z=0.18100000 MULT= 8 ISPLIT= 8 -9: X=0.79000000 Y=0.79000000 Z=0.81900000 -9: X=0.79000000 Y=0.21000000 Z=0.18100000 -9: X=0.21000000 Y=0.79000000 Z=0.81900000 -9: X=0.79000000 Y=0.79000000 Z=0.18100000 -9: X=0.21000000 Y=0.21000000 Z=0.81900000 -9: X=0.21000000 Y=0.79000000 Z=0.18100000 -9: X=0.79000000 Y=0.21000000 Z=0.81900000 Ge NPT= 781 R0=.000050000 RMT= 2.28 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000