B LATTICE,NONEQUIV.ATOMS 8 142 I41/acd MODE OF CALC=RELA unit=bohr 22.269667 22.269667 44.549160 90.000000 90.000000 90.000000 ATOM -1: X=0.12900000 Y=0.13200000 Z=0.06100000 MULT=16 ISPLIT= 8 -1: X=0.87100000 Y=0.86800000 Z=0.93900000 -1: X=0.11800000 Y=0.87900000 Z=0.31100000 -1: X=0.38200000 Y=0.62100000 Z=0.18900000 -1: X=0.87100000 Y=0.13200000 Z=0.56100000 -1: X=0.12900000 Y=0.86800000 Z=0.43900000 -1: X=0.87100000 Y=0.36800000 Z=0.06100000 -1: X=0.12900000 Y=0.63200000 Z=0.93900000 -1: X=0.11800000 Y=0.62100000 Z=0.81100000 -1: X=0.38200000 Y=0.87900000 Z=0.68900000 -1: X=0.38200000 Y=0.12100000 Z=0.81100000 -1: X=0.11800000 Y=0.37900000 Z=0.68900000 -1: X=0.12900000 Y=0.36800000 Z=0.56100000 -1: X=0.87100000 Y=0.63200000 Z=0.43900000 -1: X=0.38200000 Y=0.37900000 Z=0.31100000 -1: X=0.11800000 Y=0.12100000 Z=0.18900000 Zn NPT= 781 R0=.000050000 RMT= 2.34 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11800000 Y=0.12500000 Z=0.31100000 MULT=16 ISPLIT= 8 -2: X=0.88200000 Y=0.87500000 Z=0.68900000 -2: X=0.12500000 Y=0.86800000 Z=0.56100000 -2: X=0.37500000 Y=0.63200000 Z=0.93900000 -2: X=0.88200000 Y=0.12500000 Z=0.81100000 -2: X=0.11800000 Y=0.87500000 Z=0.18900000 -2: X=0.88200000 Y=0.37500000 Z=0.31100000 -2: X=0.11800000 Y=0.62500000 Z=0.68900000 -2: X=0.12500000 Y=0.63200000 Z=0.06100000 -2: X=0.37500000 Y=0.86800000 Z=0.43900000 -2: X=0.37500000 Y=0.13200000 Z=0.06100000 -2: X=0.12500000 Y=0.36800000 Z=0.43900000 -2: X=0.11800000 Y=0.37500000 Z=0.81100000 -2: X=0.88200000 Y=0.62500000 Z=0.18900000 -2: X=0.37500000 Y=0.36800000 Z=0.56100000 -2: X=0.12500000 Y=0.13200000 Z=0.93900000 Zn NPT= 781 R0=.000050000 RMT= 2.34 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12100000 Y=0.38200000 Z=0.06600000 MULT=16 ISPLIT= 8 -3: X=0.87900000 Y=0.61800000 Z=0.93400000 -3: X=0.86800000 Y=0.87100000 Z=0.31600000 -3: X=0.63200000 Y=0.62900000 Z=0.18400000 -3: X=0.87900000 Y=0.38200000 Z=0.56600000 -3: X=0.12100000 Y=0.61800000 Z=0.43400000 -3: X=0.87900000 Y=0.11800000 Z=0.06600000 -3: X=0.12100000 Y=0.88200000 Z=0.93400000 -3: X=0.86800000 Y=0.62900000 Z=0.81600000 -3: X=0.63200000 Y=0.87100000 Z=0.68400000 -3: X=0.63200000 Y=0.12900000 Z=0.81600000 -3: X=0.86800000 Y=0.37100000 Z=0.68400000 -3: X=0.12100000 Y=0.11800000 Z=0.56600000 -3: X=0.87900000 Y=0.88200000 Z=0.43400000 -3: X=0.63200000 Y=0.37100000 Z=0.31600000 -3: X=0.86800000 Y=0.12900000 Z=0.18400000 Zn NPT= 781 R0=.000050000 RMT= 2.34 Z: 30.00000 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=0.25000000 Z=0.37500000 MULT= 4 ISPLIT=-2 -4: X=0.00000000 Y=0.75000000 Z=0.62500000 -4: X=0.00000000 Y=0.25000000 Z=0.87500000 -4: X=0.00000000 Y=0.75000000 Z=0.12500000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.87500000 -5: X=0.00000000 Y=0.75000000 Z=0.37500000 -5: X=0.50000000 Y=0.75000000 Z=0.12500000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 8 ISPLIT= 8 -6: X=0.25000000 Y=0.75000000 Z=0.25000000 -6: X=0.00000000 Y=0.00000000 Z=0.50000000 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 -6: X=0.25000000 Y=0.75000000 Z=0.75000000 -6: X=0.25000000 Y=0.25000000 Z=0.75000000 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 -6: X=0.25000000 Y=0.25000000 Z=0.25000000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00400000 Y=0.00000000 Z=0.25000000 MULT= 8 ISPLIT= 8 -7: X=0.99600000 Y=0.00000000 Z=0.75000000 -7: X=0.25000000 Y=0.75400000 Z=0.50000000 -7: X=0.25000000 Y=0.74600000 Z=0.00000000 -7: X=0.99600000 Y=0.50000000 Z=0.25000000 -7: X=0.00400000 Y=0.50000000 Z=0.75000000 -7: X=0.25000000 Y=0.24600000 Z=0.00000000 -7: X=0.25000000 Y=0.25400000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.24800000 Y=0.49800000 Z=0.12500000 MULT= 8 ISPLIT= 8 -8: X=0.75200000 Y=0.50200000 Z=0.87500000 -8: X=0.75200000 Y=0.99800000 Z=0.37500000 -8: X=0.74800000 Y=0.50200000 Z=0.12500000 -8: X=0.75200000 Y=0.49800000 Z=0.62500000 -8: X=0.24800000 Y=0.50200000 Z=0.37500000 -8: X=0.75200000 Y=0.00200000 Z=0.12500000 -8: X=0.24800000 Y=0.99800000 Z=0.87500000 As NPT= 781 R0=.000050000 RMT= 2.23 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000