P LATTICE,NONEQUIV.ATOMS 3 19 P212121 MODE OF CALC=RELA unit=bohr 8.196309 13.360742 14.688841 90.000000 90.000000 90.000000 ATOM -1: X=0.14440000 Y=0.38790000 Z=0.04960000 MULT= 4 ISPLIT= 8 -1: X=0.35560000 Y=0.61210000 Z=0.54960000 -1: X=0.64440000 Y=0.11210000 Z=0.95040000 -1: X=0.85560000 Y=0.88790000 Z=0.45040000 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=0.47450000 Y=0.22300000 Z=0.35920000 MULT= 4 ISPLIT= 8 -2: X=0.02550000 Y=0.77700000 Z=0.85920000 -2: X=0.97450000 Y=0.27700000 Z=0.64080000 -2: X=0.52550000 Y=0.72300000 Z=0.14080000 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 -3: X=0.10290000 Y=0.00040000 Z=0.15320000 MULT= 4 ISPLIT= 8 -3: X=0.39710000 Y=0.99960000 Z=0.65320000 -3: X=0.60290000 Y=0.49960000 Z=0.84680000 -3: X=0.89710000 Y=0.50040000 Z=0.34680000 Se NPT= 781 R0=.000050000 RMT= 2.43 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000