R LATTICE,NONEQUIV.ATOMS 9 167 R-3c MODE OF CALC=RELA unit=bohr 17.736404 17.736404106.317884 90.000000 90.000000120.000000 ATOM -1: X=0.36955000 Y=0.21882000 Z=0.04049000 MULT=12 ISPLIT= 8 -1: X=0.63045000 Y=0.78118000 Z=0.95951000 -1: X=0.21882000 Y=0.04049000 Z=0.36955000 -1: X=0.78118000 Y=0.95951000 Z=0.63045000 -1: X=0.86955000 Y=0.54049000 Z=0.71882000 -1: X=0.13045000 Y=0.45951000 Z=0.28118000 -1: X=0.04049000 Y=0.36955000 Z=0.21882000 -1: X=0.95951000 Y=0.63045000 Z=0.78118000 -1: X=0.54049000 Y=0.71882000 Z=0.86955000 -1: X=0.45951000 Y=0.28118000 Z=0.13045000 -1: X=0.71882000 Y=0.86955000 Z=0.54049000 -1: X=0.28118000 Y=0.13045000 Z=0.45951000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41529000 Y=0.08471000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.58471000 Y=0.91529000 Z=0.75000000 -2: X=0.08471000 Y=0.25000000 Z=0.41529000 -2: X=0.91529000 Y=0.75000000 Z=0.58471000 -2: X=0.25000000 Y=0.41529000 Z=0.08471000 -2: X=0.75000000 Y=0.58471000 Z=0.91529000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.19368000 Y=0.00139000 Z=0.86634000 MULT=12 ISPLIT= 8 -3: X=0.80632000 Y=0.99861000 Z=0.13366000 -3: X=0.00139000 Y=0.86634000 Z=0.19368000 -3: X=0.99861000 Y=0.13366000 Z=0.80632000 -3: X=0.69368000 Y=0.36634000 Z=0.50139000 -3: X=0.30632000 Y=0.63366000 Z=0.49861000 -3: X=0.86634000 Y=0.19368000 Z=0.00139000 -3: X=0.13366000 Y=0.80632000 Z=0.99861000 -3: X=0.36634000 Y=0.50139000 Z=0.69368000 -3: X=0.63366000 Y=0.49861000 Z=0.30632000 -3: X=0.50139000 Y=0.69368000 Z=0.36634000 -3: X=0.49861000 Y=0.30632000 Z=0.63366000 Mo NPT= 781 R0=.000010000 RMT= 2.42 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11265000 Y=0.11265000 Z=0.11265000 MULT= 4 ISPLIT= 4 -4: X=0.88735000 Y=0.88735000 Z=0.88735000 -4: X=0.61265000 Y=0.61265000 Z=0.61265000 -4: X=0.38735000 Y=0.38735000 Z=0.38735000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.52418000 Y=0.92580000 Z=0.19190000 MULT=12 ISPLIT= 8 -5: X=0.47582000 Y=0.07420000 Z=0.80810000 -5: X=0.92580000 Y=0.19190000 Z=0.52418000 -5: X=0.07420000 Y=0.80810000 Z=0.47582000 -5: X=0.02418000 Y=0.69190000 Z=0.42580000 -5: X=0.97582000 Y=0.30810000 Z=0.57420000 -5: X=0.19190000 Y=0.52418000 Z=0.92580000 -5: X=0.80810000 Y=0.47582000 Z=0.07420000 -5: X=0.69190000 Y=0.42580000 Z=0.02418000 -5: X=0.30810000 Y=0.57420000 Z=0.97582000 -5: X=0.42580000 Y=0.02418000 Z=0.69190000 -5: X=0.57420000 Y=0.97582000 Z=0.30810000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.94652000 Y=0.55348000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.05348000 Y=0.44652000 Z=0.75000000 -6: X=0.55348000 Y=0.25000000 Z=0.94652000 -6: X=0.44652000 Y=0.75000000 Z=0.05348000 -6: X=0.25000000 Y=0.94652000 Z=0.55348000 -6: X=0.75000000 Y=0.05348000 Z=0.44652000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.05215000 Y=0.29818000 Z=0.69893000 MULT=12 ISPLIT= 8 -7: X=0.94785000 Y=0.70182000 Z=0.30107000 -7: X=0.29818000 Y=0.69893000 Z=0.05215000 -7: X=0.70182000 Y=0.30107000 Z=0.94785000 -7: X=0.55215000 Y=0.19893000 Z=0.79818000 -7: X=0.44785000 Y=0.80107000 Z=0.20182000 -7: X=0.69893000 Y=0.05215000 Z=0.29818000 -7: X=0.30107000 Y=0.94785000 Z=0.70182000 -7: X=0.19893000 Y=0.79818000 Z=0.55215000 -7: X=0.80107000 Y=0.20182000 Z=0.44785000 -7: X=0.79818000 Y=0.55215000 Z=0.19893000 -7: X=0.20182000 Y=0.44785000 Z=0.80107000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.17655000 Y=0.17655000 Z=0.17655000 MULT= 4 ISPLIT= 4 -8: X=0.82345000 Y=0.82345000 Z=0.82345000 -8: X=0.67655000 Y=0.67655000 Z=0.67655000 -8: X=0.32345000 Y=0.32345000 Z=0.32345000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.05363000 Y=0.05363000 Z=0.05363000 MULT= 4 ISPLIT= 4 -9: X=0.94637000 Y=0.94637000 Z=0.94637000 -9: X=0.55363000 Y=0.55363000 Z=0.55363000 -9: X=0.44637000 Y=0.44637000 Z=0.44637000 S NPT= 781 R0=.000100000 RMT= 2.08 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000