P LATTICE,NONEQUIV.ATOMS 5 19 P212121 MODE OF CALC=RELA unit=bohr 9.767994 10.484201 21.438943 90.000000 90.000000 90.000000 ATOM -1: X=0.33970000 Y=0.09490000 Z=0.12440000 MULT= 4 ISPLIT= 8 -1: X=0.16030000 Y=0.90510000 Z=0.62440000 -1: X=0.83970000 Y=0.40510000 Z=0.87560000 -1: X=0.66030000 Y=0.59490000 Z=0.37560000 Se NPT= 781 R0=.000050000 RMT= 1.61 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28180000 Y=0.08930000 Z=0.52080000 MULT= 4 ISPLIT= 8 -2: X=0.21820000 Y=0.91070000 Z=0.02080000 -2: X=0.78180000 Y=0.41070000 Z=0.47920000 -2: X=0.71820000 Y=0.58930000 Z=0.97920000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09950000 Y=0.06370000 Z=0.22160000 MULT= 4 ISPLIT= 8 -3: X=0.40050000 Y=0.93630000 Z=0.72160000 -3: X=0.59950000 Y=0.43630000 Z=0.77840000 -3: X=0.90050000 Y=0.56370000 Z=0.27840000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.52960000 Y=0.32690000 Z=0.31050000 MULT= 4 ISPLIT= 8 -4: X=0.97040000 Y=0.67310000 Z=0.81050000 -4: X=0.02960000 Y=0.17310000 Z=0.68950000 -4: X=0.47040000 Y=0.82690000 Z=0.18950000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.15310000 Y=0.33270000 Z=0.05740000 MULT= 4 ISPLIT= 8 -5: X=0.34690000 Y=0.66730000 Z=0.55740000 -5: X=0.65310000 Y=0.16730000 Z=0.94260000 -5: X=0.84690000 Y=0.83270000 Z=0.44260000 F NPT= 781 R0=.000100000 RMT= 1.53 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000