H LATTICE,NONEQUIV.ATOMS 9 190 P-62c MODE OF CALC=RELA unit=bohr 24.983691 24.983691 15.019354 90.000000 90.000000120.000000 ATOM -1: X=0.29541000 Y=0.00449000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.70908000 Y=0.70459000 Z=0.25000000 -1: X=0.00449000 Y=0.29541000 Z=0.75000000 -1: X=0.99551000 Y=0.29092000 Z=0.25000000 -1: X=0.29092000 Y=0.99551000 Z=0.75000000 -1: X=0.70459000 Y=0.70908000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.48 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=0.37063000 Y=0.36718000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.99655000 Y=0.62937000 Z=0.25000000 -2: X=0.36718000 Y=0.37063000 Z=0.75000000 -2: X=0.63282000 Y=0.00345000 Z=0.25000000 -2: X=0.00345000 Y=0.63282000 Z=0.75000000 -2: X=0.62937000 Y=0.99655000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.48 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=0.46388000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.53612000 Y=0.53612000 Z=0.50000000 -3: X=0.00000000 Y=0.46388000 Z=0.50000000 -3: X=0.00000000 Y=0.46388000 Z=0.00000000 -3: X=0.46388000 Y=0.00000000 Z=0.50000000 -3: X=0.53612000 Y=0.53612000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.48 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.18451000 Y=0.33479000 Z=0.00189000 MULT=12 ISPLIT= 8 -4: X=0.15028000 Y=0.81549000 Z=0.49811000 -4: X=0.33479000 Y=0.18451000 Z=0.50189000 -4: X=0.66521000 Y=0.84972000 Z=0.00189000 -4: X=0.84972000 Y=0.66521000 Z=0.99811000 -4: X=0.18451000 Y=0.33479000 Z=0.49811000 -4: X=0.81549000 Y=0.15028000 Z=0.50189000 -4: X=0.15028000 Y=0.81549000 Z=0.00189000 -4: X=0.33479000 Y=0.18451000 Z=0.99811000 -4: X=0.66521000 Y=0.84972000 Z=0.49811000 -4: X=0.84972000 Y=0.66521000 Z=0.50189000 -4: X=0.81549000 Y=0.15028000 Z=0.99811000 Ag NPT= 781 R0=.000010000 RMT= 2.48 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=0.33333333 Y=0.66666667 Z=0.00110000 MULT= 4 ISPLIT= 4 -5: X=0.33333334 Y=0.66666667 Z=0.49890000 -5: X=0.66666667 Y=0.33333333 Z=0.50110000 -5: X=0.66666666 Y=0.33333333 Z=0.99890000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.44878000 Y=0.22050000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.77172000 Y=0.55122000 Z=0.25000000 -7: X=0.22050000 Y=0.44878000 Z=0.75000000 -7: X=0.77950000 Y=0.22828000 Z=0.25000000 -7: X=0.22828000 Y=0.77950000 Z=0.75000000 -7: X=0.55122000 Y=0.77172000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.03 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=0.11690000 Y=0.53280000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.41590000 Y=0.88310000 Z=0.25000000 -8: X=0.53280000 Y=0.11690000 Z=0.75000000 -8: X=0.46720000 Y=0.58410000 Z=0.25000000 -8: X=0.58410000 Y=0.46720000 Z=0.75000000 -8: X=0.88310000 Y=0.41590000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.03 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=0.13640000 Y=0.21630000 Z=0.25000000 MULT= 6 ISPLIT= 8 -9: X=0.07990000 Y=0.86360000 Z=0.25000000 -9: X=0.21630000 Y=0.13640000 Z=0.75000000 -9: X=0.78370000 Y=0.92010000 Z=0.25000000 -9: X=0.92010000 Y=0.78370000 Z=0.75000000 -9: X=0.86360000 Y=0.07990000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.03 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000