CXZ LATTICE,NONEQUIV.ATOMS 8 15 B2/b MODE OF CALC=RELA unit=bohr 16.077790 17.646263 16.092908 90.000000 90.000000 63.131000 ATOM -1: X=0.92106000 Y=0.12484000 Z=0.14081000 MULT= 4 ISPLIT= 8 -1: X=0.07894000 Y=0.87516000 Z=0.85919000 -1: X=0.07894000 Y=0.37516000 Z=0.14081000 -1: X=0.92106000 Y=0.62484000 Z=0.85919000 Ta NPT= 781 R0=.000005000 RMT= 1.90 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.81640000 Y=0.38180000 Z=0.38160000 MULT= 4 ISPLIT= 8 -2: X=0.18360000 Y=0.61820000 Z=0.61840000 -2: X=0.18360000 Y=0.11820000 Z=0.38160000 -2: X=0.81640000 Y=0.88180000 Z=0.61840000 Li NPT= 781 R0=.000100000 RMT= 1.71 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.45750000 Y=0.12630000 Z=0.10730000 MULT= 4 ISPLIT= 8 -3: X=0.54250000 Y=0.87370000 Z=0.89270000 -3: X=0.54250000 Y=0.37370000 Z=0.10730000 -3: X=0.45750000 Y=0.62630000 Z=0.89270000 Li NPT= 781 R0=.000100000 RMT= 1.71 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.67950000 Y=0.13880000 Z=0.37990000 MULT= 4 ISPLIT= 8 -4: X=0.32050000 Y=0.86120000 Z=0.62010000 -4: X=0.32050000 Y=0.36120000 Z=0.37990000 -4: X=0.67950000 Y=0.63880000 Z=0.62010000 Li NPT= 781 R0=.000100000 RMT= 1.71 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.83570000 Y=0.36080000 Z=0.12280000 MULT= 4 ISPLIT= 8 -5: X=0.16430000 Y=0.63920000 Z=0.87720000 -5: X=0.16430000 Y=0.13920000 Z=0.12280000 -5: X=0.83570000 Y=0.86080000 Z=0.87720000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -6: X=0.93940000 Y=0.11780000 Z=0.36110000 MULT= 4 ISPLIT= 8 -6: X=0.06060000 Y=0.88220000 Z=0.63890000 -6: X=0.06060000 Y=0.38220000 Z=0.36110000 -6: X=0.93940000 Y=0.61780000 Z=0.63890000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -7: X=0.69610000 Y=0.13400000 Z=0.12580000 MULT= 4 ISPLIT= 8 -7: X=0.30390000 Y=0.86600000 Z=0.87420000 -7: X=0.30390000 Y=0.36600000 Z=0.12580000 -7: X=0.69610000 Y=0.63400000 Z=0.87420000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -8: X=0.94360000 Y=0.61140000 Z=0.11060000 MULT= 4 ISPLIT= 8 -8: X=0.05640000 Y=0.38860000 Z=0.88940000 -8: X=0.05640000 Y=0.88860000 Z=0.11060000 -8: X=0.94360000 Y=0.11140000 Z=0.88940000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000