P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.585241 6.667143 9.523653 90.000000 90.000000 90.000000 ATOM -1: X=0.09530000 Y=0.25000000 Z=0.53320000 MULT= 4 ISPLIT= 8 -1: X=0.90470000 Y=0.75000000 Z=0.46680000 -1: X=0.59530000 Y=0.25000000 Z=0.96680000 -1: X=0.40470000 Y=0.75000000 Z=0.03320000 Li NPT= 781 R0=.000100000 RMT= 1.86 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.14330000 Y=0.25000000 Z=0.02080000 MULT= 4 ISPLIT= 8 -2: X=0.85670000 Y=0.75000000 Z=0.97920000 -2: X=0.64330000 Y=0.25000000 Z=0.47920000 -2: X=0.35670000 Y=0.75000000 Z=0.52080000 Mg NPT= 781 R0=.000100000 RMT= 2.02 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.37750000 Y=0.25000000 Z=0.27060000 MULT= 4 ISPLIT= 8 -3: X=0.62250000 Y=0.75000000 Z=0.72940000 -3: X=0.87750000 Y=0.25000000 Z=0.22940000 -3: X=0.12250000 Y=0.75000000 Z=0.77060000 N NPT= 781 R0=.000100000 RMT= 1.93 Z: 7.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000