B LATTICE,NONEQUIV.ATOMS 21 80 I41 MODE OF CALC=RELA unit=bohr 20.919268 20.919268 30.411363 90.000000 90.000000 90.000000 ATOM -1: X=0.00050000 Y=0.25691000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.74309000 Y=0.50050000 Z=0.25000000 -1: X=0.99950000 Y=0.74309000 Z=0.00000000 -1: X=0.25691000 Y=0.49950000 Z=0.25000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24933000 Y=0.00012000 Z=0.25038000 MULT= 4 ISPLIT=15 -2: X=0.99988000 Y=0.74933000 Z=0.50038000 -2: X=0.75067000 Y=0.99988000 Z=0.25038000 -2: X=0.00012000 Y=0.25067000 Z=0.50038000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20200000 Y=0.73320000 Z=0.13530000 MULT= 4 ISPLIT=15 -3: X=0.26680000 Y=0.70200000 Z=0.38530000 -3: X=0.79800000 Y=0.26680000 Z=0.13530000 -3: X=0.73320000 Y=0.29800000 Z=0.38530000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23190000 Y=0.29910000 Z=0.11340000 MULT= 4 ISPLIT=15 -4: X=0.70090000 Y=0.73190000 Z=0.36340000 -4: X=0.76810000 Y=0.70090000 Z=0.11340000 -4: X=0.29910000 Y=0.26810000 Z=0.36340000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.28050000 Y=0.01900000 Z=0.03950000 MULT= 4 ISPLIT=15 -5: X=0.98100000 Y=0.78050000 Z=0.28950000 -5: X=0.71950000 Y=0.98100000 Z=0.03950000 -5: X=0.01900000 Y=0.21950000 Z=0.28950000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.51910000 Y=0.21700000 Z=0.21120000 MULT= 4 ISPLIT=15 -6: X=0.78300000 Y=0.01910000 Z=0.46120000 -6: X=0.48090000 Y=0.78300000 Z=0.21120000 -6: X=0.21700000 Y=0.98090000 Z=0.46120000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.91340000 MULT= 2 ISPLIT=15 -7: X=0.00000000 Y=0.50000000 Z=0.16340000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.00000000 Z=0.12470000 MULT= 2 ISPLIT=15 -8: X=0.00000000 Y=0.50000000 Z=0.37470000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.62680000 MULT= 2 ISPLIT=15 -9: X=0.00000000 Y=0.50000000 Z=0.87680000 Ca NPT= 781 R0=.000050000 RMT= 2.00000 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00930000 Y=0.29900000 Z=0.11570000 MULT= 4 ISPLIT=15 -10: X=0.70100000 Y=0.50930000 Z=0.36570000 -10: X=0.99070000 Y=0.70100000 Z=0.11570000 -10: X=0.29900000 Y=0.49070000 Z=0.36570000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.11610000 Y=0.61070000 Z=0.27730000 MULT= 4 ISPLIT=15 -11: X=0.38930000 Y=0.61610000 Z=0.52730000 -11: X=0.88390000 Y=0.38930000 Z=0.27730000 -11: X=0.61070000 Y=0.38390000 Z=0.52730000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.38020000 Y=0.38150000 Z=0.21730000 MULT= 4 ISPLIT=15 -12: X=0.61850000 Y=0.88020000 Z=0.46730000 -12: X=0.61980000 Y=0.61850000 Z=0.21730000 -12: X=0.38150000 Y=0.11980000 Z=0.46730000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.13090000 Y=0.14920000 Z=0.00910000 MULT= 4 ISPLIT=15 -13: X=0.85080000 Y=0.63090000 Z=0.25910000 -13: X=0.86910000 Y=0.85080000 Z=0.00910000 -13: X=0.14920000 Y=0.36910000 Z=0.25910000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.34340000 Y=0.63870000 Z=0.23730000 MULT= 4 ISPLIT=15 -14: X=0.36130000 Y=0.84340000 Z=0.48730000 -14: X=0.65660000 Y=0.36130000 Z=0.23730000 -14: X=0.63870000 Y=0.15660000 Z=0.48730000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.20940000 Y=0.50960000 Z=0.13250000 MULT= 4 ISPLIT=15 -15: X=0.49040000 Y=0.70940000 Z=0.38250000 -15: X=0.79060000 Y=0.49040000 Z=0.13250000 -15: X=0.50960000 Y=0.29060000 Z=0.38250000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.18540000 Y=0.10760000 Z=0.17370000 MULT= 4 ISPLIT=15 -16: X=0.89240000 Y=0.68540000 Z=0.42370000 -16: X=0.81460000 Y=0.89240000 Z=0.17370000 -16: X=0.10760000 Y=0.31460000 Z=0.42370000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.16680000 Y=0.08420000 Z=0.33630000 MULT= 4 ISPLIT=15 -17: X=0.91580000 Y=0.66680000 Z=0.58630000 -17: X=0.83320000 Y=0.91580000 Z=0.33630000 -17: X=0.08420000 Y=0.33320000 Z=0.58630000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.38380000 Y=0.10230000 Z=0.27090000 MULT= 4 ISPLIT=15 -18: X=0.89770000 Y=0.88380000 Z=0.52090000 -18: X=0.61620000 Y=0.89770000 Z=0.27090000 -18: X=0.10230000 Y=0.11620000 Z=0.52090000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.66700000 Y=0.08120000 Z=0.16480000 MULT= 4 ISPLIT=15 -19: X=0.91880000 Y=0.16700000 Z=0.41480000 -19: X=0.33300000 Y=0.91880000 Z=0.16480000 -19: X=0.08120000 Y=0.83300000 Z=0.41480000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.10340000 Y=0.61840000 Z=0.47760000 MULT= 4 ISPLIT=15 -20: X=0.38160000 Y=0.60340000 Z=0.72760000 -20: X=0.89660000 Y=0.38160000 Z=0.47760000 -20: X=0.61840000 Y=0.39660000 Z=0.72760000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.60350000 Y=0.31560000 Z=0.07700000 MULT= 4 ISPLIT=15 -21: X=0.68440000 Y=0.10350000 Z=0.32700000 -21: X=0.39650000 Y=0.68440000 Z=0.07700000 -21: X=0.31560000 Y=0.89650000 Z=0.32700000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000