P LATTICE,NONEQUIV.ATOMS 2 58 Pnnm MODE OF CALC=RELA unit=bohr 7.543787 9.216194 5.595479 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 1.77 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 -2: X=0.13300000 Y=0.41560000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.86700000 Y=0.58440000 Z=0.00000000 -2: X=0.36700000 Y=0.91560000 Z=0.50000000 -2: X=0.63300000 Y=0.08440000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.26 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000