H LATTICE,NONEQUIV.ATOMS 9 173 P63 MODE OF CALC=RELA unit=bohr 16.495419 16.495419 15.510872 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.13 Z: 11.00000 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=0.00600000 MULT= 2 ISPLIT= 4 -2: X=0.66666666 Y=0.33333333 Z=0.50600000 Na NPT= 781 R0=.000100000 RMT= 2.13 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.55700000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.05700000 Na NPT= 781 R0=.000100000 RMT= 2.13 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03080000 Y=0.34590000 Z=0.27800000 MULT= 6 ISPLIT= 8 -4: X=0.68490000 Y=0.03080000 Z=0.77800000 -4: X=0.65410000 Y=0.68490000 Z=0.27800000 -4: X=0.96920000 Y=0.65410000 Z=0.77800000 -4: X=0.31510000 Y=0.96920000 Z=0.27800000 -4: X=0.34590000 Y=0.31510000 Z=0.77800000 Ga NPT= 781 R0=.000050000 RMT= 1.84 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.35510000 Y=0.32210000 Z=0.36690000 MULT= 6 ISPLIT= 8 -5: X=0.03300000 Y=0.35510000 Z=0.86690000 -5: X=0.67790000 Y=0.03300000 Z=0.36690000 -5: X=0.64490000 Y=0.67790000 Z=0.86690000 -5: X=0.96700000 Y=0.64490000 Z=0.36690000 -5: X=0.32210000 Y=0.96700000 Z=0.86690000 Si NPT= 781 R0=.000100000 RMT= 1.45 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24450000 Y=0.43130000 Z=0.38850000 MULT= 6 ISPLIT= 8 -6: X=0.81320000 Y=0.24450000 Z=0.88850000 -6: X=0.56870000 Y=0.81320000 Z=0.38850000 -6: X=0.75550000 Y=0.56870000 Z=0.88850000 -6: X=0.18680000 Y=0.75550000 Z=0.38850000 -6: X=0.43130000 Y=0.18680000 Z=0.88850000 O NPT= 781 R0=.000100000 RMT= 1.66 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=0.11400000 Y=0.38150000 Z=0.05780000 MULT= 6 ISPLIT= 8 -7: X=0.73250000 Y=0.11400000 Z=0.55780000 -7: X=0.61850000 Y=0.73250000 Z=0.05780000 -7: X=0.88600000 Y=0.61850000 Z=0.55780000 -7: X=0.26750000 Y=0.88600000 Z=0.05780000 -7: X=0.38150000 Y=0.26750000 Z=0.55780000 O NPT= 781 R0=.000100000 RMT= 1.66 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=0.56100000 Y=0.07980000 Z=0.23540000 MULT= 6 ISPLIT= 8 -8: X=0.48120000 Y=0.56100000 Z=0.73540000 -8: X=0.92020000 Y=0.48120000 Z=0.23540000 -8: X=0.43900000 Y=0.92020000 Z=0.73540000 -8: X=0.51880000 Y=0.43900000 Z=0.23540000 -8: X=0.07980000 Y=0.51880000 Z=0.73540000 O NPT= 781 R0=.000100000 RMT= 1.66 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=0.22530000 Y=0.12710000 Z=0.27920000 MULT= 6 ISPLIT= 8 -9: X=0.09820000 Y=0.22530000 Z=0.77920000 -9: X=0.87290000 Y=0.09820000 Z=0.27920000 -9: X=0.77470000 Y=0.87290000 Z=0.77920000 -9: X=0.90180000 Y=0.77470000 Z=0.27920000 -9: X=0.12710000 Y=0.90180000 Z=0.77920000 O NPT= 781 R0=.000100000 RMT= 1.66 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000