P LATTICE,NONEQUIV.ATOMS 3 19 P212121 MODE OF CALC=RELA unit=bohr 7.838395 12.708408 13.784607 90.000000 90.000000 90.000000 ATOM -1: X=0.51970000 Y=0.27850000 Z=0.15790000 MULT= 4 ISPLIT= 8 -1: X=0.98030000 Y=0.72150000 Z=0.65790000 -1: X=0.01970000 Y=0.22150000 Z=0.84210000 -1: X=0.48030000 Y=0.77850000 Z=0.34210000 Ag NPT= 781 R0=.000010000 RMT= 2.41 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15740000 Y=0.62260000 Z=0.07100000 MULT= 4 ISPLIT= 8 -2: X=0.34260000 Y=0.37740000 Z=0.57100000 -2: X=0.65740000 Y=0.87740000 Z=0.92900000 -2: X=0.84260000 Y=0.12260000 Z=0.42900000 Ag NPT= 781 R0=.000010000 RMT= 2.41 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09300000 Y=0.02900000 Z=0.10500000 MULT= 4 ISPLIT= 8 -3: X=0.40700000 Y=0.97100000 Z=0.60500000 -3: X=0.59300000 Y=0.47100000 Z=0.89500000 -3: X=0.90700000 Y=0.52900000 Z=0.39500000 S NPT= 781 R0=.000100000 RMT= 1.97 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000