B LATTICE,NONEQUIV.ATOMS 6 141 I41/amd MODE OF CALC=RELA unit=bohr 13.509652 13.509652 34.134123 90.000000 90.000000 90.000000 ATOM -1: X=0.28854000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 8 -1: X=0.71146000 Y=0.00000000 Z=0.00000000 -1: X=0.25000000 Y=0.03854000 Z=0.25000000 -1: X=0.25000000 Y=0.46146000 Z=0.25000000 -1: X=0.71146000 Y=0.50000000 Z=0.00000000 -1: X=0.28854000 Y=0.50000000 Z=0.00000000 -1: X=0.25000000 Y=0.96146000 Z=0.75000000 -1: X=0.25000000 Y=0.53854000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.20 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.13096000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.86904000 -2: X=0.00000000 Y=0.75000000 Z=0.38096000 -2: X=0.50000000 Y=0.75000000 Z=0.11904000 Ag NPT= 781 R0=.000010000 RMT= 2.20 Z: 47.00000 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=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.25000000 Z=0.87500000 S NPT= 781 R0=.000100000 RMT= 1.35 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.75000000 Z=0.62500000 Ge NPT= 781 R0=.000050000 RMT= 1.74 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 -5: X=0.00000000 Y=0.04643000 Z=0.31932000 MULT= 8 ISPLIT= 8 -5: X=0.00000000 Y=0.95357000 Z=0.68068000 -5: X=0.20357000 Y=0.75000000 Z=0.56932000 -5: X=0.29643000 Y=0.75000000 Z=0.93068000 -5: X=0.00000000 Y=0.45357000 Z=0.31932000 -5: X=0.00000000 Y=0.54643000 Z=0.68068000 -5: X=0.29643000 Y=0.25000000 Z=0.06932000 -5: X=0.20357000 Y=0.25000000 Z=0.43068000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.58115000 Z=0.07840000 MULT= 8 ISPLIT= 8 -6: X=0.00000000 Y=0.41885000 Z=0.92160000 -6: X=0.66885000 Y=0.75000000 Z=0.32840000 -6: X=0.83115000 Y=0.75000000 Z=0.17160000 -6: X=0.00000000 Y=0.91885000 Z=0.07840000 -6: X=0.00000000 Y=0.08115000 Z=0.92160000 -6: X=0.83115000 Y=0.25000000 Z=0.82840000 -6: X=0.66885000 Y=0.25000000 Z=0.67160000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000