H LATTICE,NONEQUIV.ATOMS 9 173 P63 MODE OF CALC=RELA unit=bohr 16.516584 16.516584 15.288640 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.74510000 MULT= 2 ISPLIT= 4 -1: X=0.66666666 Y=0.33333333 Z=0.24510000 Ca NPT= 781 R0=.000050000 RMT= 1.86 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.29740000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.79740000 Ca NPT= 781 R0=.000050000 RMT= 1.86 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.26200000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.76200000 Ca NPT= 781 R0=.000050000 RMT= 1.86 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.01800000 Y=0.34400000 Z=0.00500000 MULT= 6 ISPLIT= 8 -4: X=0.67400000 Y=0.01800000 Z=0.50500000 -4: X=0.65600000 Y=0.67400000 Z=0.00500000 -4: X=0.98200000 Y=0.65600000 Z=0.50500000 -4: X=0.32600000 Y=0.98200000 Z=0.00500000 -4: X=0.34400000 Y=0.32600000 Z=0.50500000 Al NPT= 781 R0=.000100000 RMT= 1.42 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.02500000 Y=0.34700000 Z=0.45460000 MULT= 6 ISPLIT= 8 -5: X=0.67800000 Y=0.02500000 Z=0.95460000 -5: X=0.65300000 Y=0.67800000 Z=0.45460000 -5: X=0.97500000 Y=0.65300000 Z=0.95460000 -5: X=0.32200000 Y=0.97500000 Z=0.45460000 -5: X=0.34700000 Y=0.32200000 Z=0.95460000 Al NPT= 781 R0=.000100000 RMT= 1.42 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.20820000 Y=0.42120000 Z=0.21200000 MULT= 6 ISPLIT= 8 -6: X=0.78700000 Y=0.20820000 Z=0.71200000 -6: X=0.57880000 Y=0.78700000 Z=0.21200000 -6: X=0.79180000 Y=0.57880000 Z=0.71200000 -6: X=0.21300000 Y=0.79180000 Z=0.21200000 -6: X=0.42120000 Y=0.21300000 Z=0.71200000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.54700000 Y=0.08200000 Z=0.01300000 MULT= 6 ISPLIT= 8 -7: X=0.46500000 Y=0.54700000 Z=0.51300000 -7: X=0.91800000 Y=0.46500000 Z=0.01300000 -7: X=0.45300000 Y=0.91800000 Z=0.51300000 -7: X=0.53500000 Y=0.45300000 Z=0.01300000 -7: X=0.08200000 Y=0.53500000 Z=0.51300000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.23100000 Y=0.12000000 Z=0.04500000 MULT= 6 ISPLIT= 8 -8: X=0.11100000 Y=0.23100000 Z=0.54500000 -8: X=0.88000000 Y=0.11100000 Z=0.04500000 -8: X=0.76900000 Y=0.88000000 Z=0.54500000 -8: X=0.88900000 Y=0.76900000 Z=0.04500000 -8: X=0.12000000 Y=0.88900000 Z=0.54500000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.42100000 Y=0.21500000 Z=0.44500000 MULT= 6 ISPLIT= 8 -9: X=0.20600000 Y=0.42100000 Z=0.94500000 -9: X=0.78500000 Y=0.20600000 Z=0.44500000 -9: X=0.57900000 Y=0.78500000 Z=0.94500000 -9: X=0.79400000 Y=0.57900000 Z=0.44500000 -9: X=0.21500000 Y=0.79400000 Z=0.94500000 O NPT= 781 R0=.000100000 RMT= 1.42 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000