B LATTICE,NONEQUIV.ATOMS 3 44 Imm2 MODE OF CALC=RELA unit=bohr 5.769334 9.318240 9.820907 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.51390000 MULT= 1 ISPLIT= 8 Li NPT= 781 R0=.000100000 RMT= 1.82 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 -2: X=0.00000000 Y=0.00000000 Z=0.02210000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.29 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=0.00000000 Y=0.23030000 Z=0.87210000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.76970000 Z=0.87210000 O NPT= 781 R0=.000100000 RMT= 1.29 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000