R LATTICE,NONEQUIV.ATOMS 4 161 R3c MODE OF CALC=RELA unit=bohr 9.394018 9.394018 27.945269 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.31200000 Y=0.31200000 Z=0.31200000 MULT= 2 ISPLIT=15 -2: X=0.81200000 Y=0.81200000 Z=0.81200000 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=0.16900000 Y=0.16900000 Z=0.16900000 MULT= 2 ISPLIT=15 -3: X=0.66900000 Y=0.66900000 Z=0.66900000 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 -4: X=0.10510000 Y=0.39709000 Z=0.76310000 MULT= 6 ISPLIT=15 -4: X=0.39709000 Y=0.76310000 Z=0.10510000 -4: X=0.60510000 Y=0.26310000 Z=0.89709000 -4: X=0.76310000 Y=0.10510000 Z=0.39709000 -4: X=0.26310000 Y=0.89709000 Z=0.60510000 -4: X=0.89709000 Y=0.60510000 Z=0.26310000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000