P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.556895 8.029446 14.581127 90.000000 90.000000 90.000000 ATOM -1: X=0.15200000 Y=0.25000000 Z=0.07200000 MULT= 4 ISPLIT= 8 -1: X=0.84800000 Y=0.75000000 Z=0.92800000 -1: X=0.65200000 Y=0.25000000 Z=0.42800000 -1: X=0.34800000 Y=0.75000000 Z=0.57200000 Li NPT= 781 R0=.000100000 RMT= 2.06 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=0.01400000 Y=0.25000000 Z=0.68400000 MULT= 4 ISPLIT= 8 -2: X=0.98600000 Y=0.75000000 Z=0.31600000 -2: X=0.51400000 Y=0.25000000 Z=0.81600000 -2: X=0.48600000 Y=0.75000000 Z=0.18400000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.27740000 Y=0.25000000 Z=0.39360000 MULT= 4 ISPLIT= 8 -3: X=0.72260000 Y=0.75000000 Z=0.60640000 -3: X=0.77740000 Y=0.25000000 Z=0.10640000 -3: X=0.22260000 Y=0.75000000 Z=0.89360000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000