CXY LATTICE,NONEQUIV.ATOMS 2 64 Cmca MODE OF CALC=RELA unit=bohr 13.466188 7.842363 7.825356 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.33400000 Z=0.06900000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.66600000 Z=0.93100000 -1: X=0.00000000 Y=0.83400000 Z=0.43100000 -1: X=0.00000000 Y=0.16600000 Z=0.56900000 Li NPT= 781 R0=.000100000 RMT= 1.34 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.16900000 Y=0.10900000 Z=0.14800000 MULT= 8 ISPLIT= 8 -2: X=0.83100000 Y=0.89100000 Z=0.85200000 -2: X=0.16900000 Y=0.60900000 Z=0.35200000 -2: X=0.83100000 Y=0.39100000 Z=0.64800000 -2: X=0.83100000 Y=0.10900000 Z=0.14800000 -2: X=0.16900000 Y=0.89100000 Z=0.85200000 -2: X=0.83100000 Y=0.60900000 Z=0.35200000 -2: X=0.16900000 Y=0.39100000 Z=0.64800000 Li NPT= 781 R0=.000100000 RMT= 1.34 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000