P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 11.190769 6.890508 13.034764 90.000000 90.000000 90.000000 ATOM -1: X=0.23000000 Y=0.25000000 Z=0.39230000 MULT= 4 ISPLIT= 8 -1: X=0.77000000 Y=0.75000000 Z=0.60770000 -1: X=0.73000000 Y=0.25000000 Z=0.10770000 -1: X=0.27000000 Y=0.75000000 Z=0.89230000 S NPT= 781 R0=.000100000 RMT= 1.95 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.07020000 Y=0.25000000 Z=0.63670000 MULT= 4 ISPLIT= 8 -2: X=0.92980000 Y=0.75000000 Z=0.36330000 -2: X=0.57020000 Y=0.25000000 Z=0.86330000 -2: X=0.42980000 Y=0.75000000 Z=0.13670000 Li NPT= 781 R0=.000100000 RMT= 1.68 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 -3: X=0.18500000 Y=0.25000000 Z=0.05500000 MULT= 4 ISPLIT= 8 -3: X=0.81500000 Y=0.75000000 Z=0.94500000 -3: X=0.68500000 Y=0.25000000 Z=0.44500000 -3: X=0.31500000 Y=0.75000000 Z=0.55500000 Li NPT= 781 R0=.000100000 RMT= 1.68 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000