P LATTICE,NONEQUIV.ATOMS 4 19 P212121 MODE OF CALC=RELA unit=bohr 13.362253 14.602859 16.005035 90.000000 90.000000 90.000000 ATOM -1: X=0.08770000 Y=0.17290000 Z=0.09850000 MULT= 4 ISPLIT= 8 -1: X=0.41230000 Y=0.82710000 Z=0.59850000 -1: X=0.58770000 Y=0.32710000 Z=0.90150000 -1: X=0.91230000 Y=0.67290000 Z=0.40150000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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=0.24910000 Y=0.26400000 Z=0.51050000 MULT= 4 ISPLIT= 8 -2: X=0.25090000 Y=0.73600000 Z=0.01050000 -2: X=0.74910000 Y=0.23600000 Z=0.48950000 -2: X=0.75090000 Y=0.76400000 Z=0.98950000 Hg NPT= 781 R0=.000005000 RMT= 2.48 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00290000 Y=0.35710000 Z=0.34570000 MULT= 4 ISPLIT= 8 -3: X=0.49710000 Y=0.64290000 Z=0.84570000 -3: X=0.50290000 Y=0.14290000 Z=0.65430000 -3: X=0.99710000 Y=0.85710000 Z=0.15430000 S NPT= 781 R0=.000100000 RMT= 1.93 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50390000 Y=0.11370000 Z=0.15060000 MULT= 4 ISPLIT= 8 -4: X=0.99610000 Y=0.88630000 Z=0.65060000 -4: X=0.00390000 Y=0.38630000 Z=0.84940000 -4: X=0.49610000 Y=0.61370000 Z=0.34940000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000