P LATTICE,NONEQUIV.ATOMS 12 19 P212121 MODE OF CALC=RELA unit=bohr 11.910944 20.924937 26.269083 90.000000 90.000000 90.000000 ATOM -1: X=0.59790000 Y=0.13750000 Z=0.11220000 MULT= 4 ISPLIT= 8 -1: X=0.90210000 Y=0.86250000 Z=0.61220000 -1: X=0.09790000 Y=0.36250000 Z=0.88780000 -1: X=0.40210000 Y=0.63750000 Z=0.38780000 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=0.40190000 Y=0.36270000 Z=0.37650000 MULT= 4 ISPLIT= 8 -2: X=0.09810000 Y=0.63730000 Z=0.87650000 -2: X=0.90190000 Y=0.13730000 Z=0.62350000 -2: X=0.59810000 Y=0.86270000 Z=0.12350000 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=0.00040000 Y=0.31090000 Z=0.12060000 MULT= 4 ISPLIT= 8 -3: X=0.49960000 Y=0.68910000 Z=0.62060000 -3: X=0.50040000 Y=0.18910000 Z=0.87940000 -3: X=0.99960000 Y=0.81090000 Z=0.37940000 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 -4: X=0.17210000 Y=0.69980000 Z=0.13180000 MULT= 4 ISPLIT= 8 -4: X=0.32790000 Y=0.30020000 Z=0.63180000 -4: X=0.67210000 Y=0.80020000 Z=0.86820000 -4: X=0.82790000 Y=0.19980000 Z=0.36820000 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 -5: X=0.41500000 Y=0.00200000 Z=0.54010000 MULT= 4 ISPLIT= 8 -5: X=0.08500000 Y=0.99800000 Z=0.04010000 -5: X=0.91500000 Y=0.49800000 Z=0.45990000 -5: X=0.58500000 Y=0.50200000 Z=0.95990000 P NPT= 781 R0=.000100000 RMT= 1.84 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.12820000 Y=0.02090000 Z=0.20100000 MULT= 4 ISPLIT= 8 -6: X=0.37180000 Y=0.97910000 Z=0.70100000 -6: X=0.62820000 Y=0.47910000 Z=0.79900000 -6: X=0.87180000 Y=0.52090000 Z=0.29900000 P NPT= 781 R0=.000100000 RMT= 1.84 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.12390000 Y=0.00970000 Z=0.48160000 MULT= 4 ISPLIT= 8 -7: X=0.37610000 Y=0.99030000 Z=0.98160000 -7: X=0.62390000 Y=0.49030000 Z=0.51840000 -7: X=0.87610000 Y=0.50970000 Z=0.01840000 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 -8: X=0.41140000 Y=0.35920000 Z=0.00660000 MULT= 4 ISPLIT= 8 -8: X=0.08860000 Y=0.64080000 Z=0.50660000 -8: X=0.91140000 Y=0.14080000 Z=0.99340000 -8: X=0.58860000 Y=0.85920000 Z=0.49340000 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 -9: X=0.06990000 Y=0.33570000 Z=0.47600000 MULT= 4 ISPLIT= 8 -9: X=0.43010000 Y=0.66430000 Z=0.97600000 -9: X=0.56990000 Y=0.16430000 Z=0.52400000 -9: X=0.93010000 Y=0.83570000 Z=0.02400000 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 -10: X=0.19820000 Y=0.12360000 Z=0.74750000 MULT= 4 ISPLIT= 8 -10: X=0.30180000 Y=0.87640000 Z=0.24750000 -10: X=0.69820000 Y=0.37640000 Z=0.25250000 -10: X=0.80180000 Y=0.62360000 Z=0.75250000 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 -11: X=0.16820000 Y=0.51690000 Z=0.24060000 MULT= 4 ISPLIT= 8 -11: X=0.33180000 Y=0.48310000 Z=0.74060000 -11: X=0.66820000 Y=0.98310000 Z=0.75940000 -11: X=0.83180000 Y=0.01690000 Z=0.25940000 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 -12: X=0.27810000 Y=0.18010000 Z=0.21970000 MULT= 4 ISPLIT= 8 -12: X=0.22190000 Y=0.81990000 Z=0.71970000 -12: X=0.77810000 Y=0.31990000 Z=0.78030000 -12: X=0.72190000 Y=0.68010000 Z=0.28030000 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