R LATTICE,NONEQUIV.ATOMS 7 148 R-3 MODE OF CALC=RELA unit=bohr 27.138358 27.138358 18.150626 90.000000 90.000000120.000000 ATOM -1: X=0.46620000 Y=0.22859000 Z=0.05440000 MULT= 6 ISPLIT= 8 -1: X=0.53380000 Y=0.77141000 Z=0.94560000 -1: X=0.22859000 Y=0.05440000 Z=0.46620000 -1: X=0.77141000 Y=0.94560000 Z=0.53380000 -1: X=0.05440000 Y=0.46620000 Z=0.22859000 -1: X=0.94560000 Y=0.53380000 Z=0.77141000 W NPT= 781 R0=.000005000 RMT= 1.80 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34790000 Y=0.35790000 Z=0.04180000 MULT= 6 ISPLIT= 8 -2: X=0.65210000 Y=0.64210000 Z=0.95820000 -2: X=0.35790000 Y=0.04180000 Z=0.34790000 -2: X=0.64210000 Y=0.95820000 Z=0.65210000 -2: X=0.04180000 Y=0.34790000 Z=0.35790000 -2: X=0.95820000 Y=0.65210000 Z=0.64210000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -3: X=0.41920000 Y=0.74941000 Z=0.07670000 MULT= 6 ISPLIT= 8 -3: X=0.58080000 Y=0.25059000 Z=0.92330000 -3: X=0.74941000 Y=0.07670000 Z=0.41920000 -3: X=0.25059000 Y=0.92330000 Z=0.58080000 -3: X=0.07670000 Y=0.41920000 Z=0.74941000 -3: X=0.92330000 Y=0.58080000 Z=0.25059000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -4: X=0.61880000 Y=0.31540000 Z=0.27900000 MULT= 6 ISPLIT= 8 -4: X=0.38120000 Y=0.68460000 Z=0.72100000 -4: X=0.31540000 Y=0.27900000 Z=0.61880000 -4: X=0.68460000 Y=0.72100000 Z=0.38120000 -4: X=0.27900000 Y=0.61880000 Z=0.31540000 -4: X=0.72100000 Y=0.38120000 Z=0.68460000 O NPT= 781 R0=.000100000 RMT= 1.55 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 -5: X=0.31310000 Y=0.00390000 Z=0.97040000 MULT= 6 ISPLIT= 8 -5: X=0.68690000 Y=0.99610000 Z=0.02960000 -5: X=0.00390000 Y=0.97040000 Z=0.31310000 -5: X=0.99610000 Y=0.02960000 Z=0.68690000 -5: X=0.97040000 Y=0.31310000 Z=0.00390000 -5: X=0.02960000 Y=0.68690000 Z=0.99610000 O NPT= 781 R0=.000100000 RMT= 1.55 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=0.10980000 Y=0.27561000 Z=0.87010000 MULT= 6 ISPLIT= 8 -6: X=0.89020000 Y=0.72439000 Z=0.12990000 -6: X=0.27561000 Y=0.87010000 Z=0.10980000 -6: X=0.72439000 Y=0.12990000 Z=0.89020000 -6: X=0.87010000 Y=0.10980000 Z=0.27561000 -6: X=0.12990000 Y=0.89020000 Z=0.72439000 Li NPT= 781 R0=.000100000 RMT= 1.63 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 -7: X=0.43430000 Y=0.60551000 Z=0.20240000 MULT= 6 ISPLIT= 8 -7: X=0.56570000 Y=0.39449000 Z=0.79760000 -7: X=0.60551000 Y=0.20240000 Z=0.43430000 -7: X=0.39449000 Y=0.79760000 Z=0.56570000 -7: X=0.20240000 Y=0.43430000 Z=0.60551000 -7: X=0.79760000 Y=0.56570000 Z=0.39449000 Li NPT= 781 R0=.000100000 RMT= 1.63 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000