B LATTICE,NONEQUIV.ATOMS 3 141 I41/amd MODE OF CALC=RELA unit=bohr 8.297410 8.297410 20.869946 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.25000000 Z=0.87500000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 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=0.25000000 Z=0.37500000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.62500000 Li NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.25000000 Z=0.08425000 MULT= 4 ISPLIT=15 -3: X=0.00000000 Y=0.75000000 Z=0.91575000 -3: X=0.00000000 Y=0.75000000 Z=0.33425000 -3: X=0.50000000 Y=0.75000000 Z=0.16575000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000