H LATTICE,NONEQUIV.ATOMS 9 165 P-3c1 MODE OF CALC=RELA unit=bohr 18.611535 18.611535 24.520519 90.000000 90.000000120.000000 ATOM -1: X=0.39961000 Y=0.07642000 Z=0.10226000 MULT=12 ISPLIT=15 -1: X=0.60039000 Y=0.92358000 Z=0.89774000 -1: X=0.92358000 Y=0.32319000 Z=0.10226000 -1: X=0.07642000 Y=0.67681000 Z=0.89774000 -1: X=0.92358000 Y=0.60039000 Z=0.60226000 -1: X=0.07642000 Y=0.39961000 Z=0.39774000 -1: X=0.67681000 Y=0.60039000 Z=0.10226000 -1: X=0.32319000 Y=0.39961000 Z=0.89774000 -1: X=0.39961000 Y=0.32319000 Z=0.60226000 -1: X=0.60039000 Y=0.67681000 Z=0.39774000 -1: X=0.67681000 Y=0.07642000 Z=0.60226000 -1: X=0.32319000 Y=0.92358000 Z=0.39774000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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 -3: X=0.33333333 Y=0.66666667 Z=0.16460000 MULT= 4 ISPLIT=15 -3: X=0.66666667 Y=0.33333333 Z=0.83540000 -3: X=0.33333333 Y=0.66666667 Z=0.66460000 -3: X=0.66666667 Y=0.33333333 Z=0.33540000 Na NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.13130000 Y=0.43350000 Z=0.21540000 MULT=12 ISPLIT=15 -5: X=0.86870000 Y=0.56650000 Z=0.78460000 -5: X=0.56650000 Y=0.69780000 Z=0.21540000 -5: X=0.43350000 Y=0.30220000 Z=0.78460000 -5: X=0.56650000 Y=0.86870000 Z=0.71540000 -5: X=0.43350000 Y=0.13130000 Z=0.28460000 -5: X=0.30220000 Y=0.86870000 Z=0.21540000 -5: X=0.69780000 Y=0.13130000 Z=0.78460000 -5: X=0.13130000 Y=0.69780000 Z=0.71540000 -5: X=0.86870000 Y=0.30220000 Z=0.28460000 -5: X=0.30220000 Y=0.43350000 Z=0.71540000 -5: X=0.69780000 Y=0.56650000 Z=0.28460000 F NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.11510000 Y=0.30730000 Z=0.01730000 MULT=12 ISPLIT=15 -6: X=0.88490000 Y=0.69270000 Z=0.98270000 -6: X=0.69270000 Y=0.80780000 Z=0.01730000 -6: X=0.30730000 Y=0.19220000 Z=0.98270000 -6: X=0.69270000 Y=0.88490000 Z=0.51730000 -6: X=0.30730000 Y=0.11510000 Z=0.48270000 -6: X=0.19220000 Y=0.88490000 Z=0.01730000 -6: X=0.80780000 Y=0.11510000 Z=0.98270000 -6: X=0.11510000 Y=0.80780000 Z=0.51730000 -6: X=0.88490000 Y=0.19220000 Z=0.48270000 -6: X=0.19220000 Y=0.30730000 Z=0.51730000 -6: X=0.80780000 Y=0.69270000 Z=0.48270000 F NPT= 781 R0=.000100000 RMT= 2.00000 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 -7: X=0.11950000 Y=0.58720000 Z=0.05180000 MULT=12 ISPLIT=15 -7: X=0.88050000 Y=0.41280000 Z=0.94820000 -7: X=0.41280000 Y=0.53230000 Z=0.05180000 -7: X=0.58720000 Y=0.46770000 Z=0.94820000 -7: X=0.41280000 Y=0.88050000 Z=0.55180000 -7: X=0.58720000 Y=0.11950000 Z=0.44820000 -7: X=0.46770000 Y=0.88050000 Z=0.05180000 -7: X=0.53230000 Y=0.11950000 Z=0.94820000 -7: X=0.11950000 Y=0.53230000 Z=0.55180000 -7: X=0.88050000 Y=0.46770000 Z=0.44820000 -7: X=0.46770000 Y=0.58720000 Z=0.55180000 -7: X=0.53230000 Y=0.41280000 Z=0.44820000 F NPT= 781 R0=.000100000 RMT= 2.00000 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 -8: X=0.17850000 Y=0.08180000 Z=0.16420000 MULT=12 ISPLIT=15 -8: X=0.82150000 Y=0.91820000 Z=0.83580000 -8: X=0.91820000 Y=0.09670000 Z=0.16420000 -8: X=0.08180000 Y=0.90330000 Z=0.83580000 -8: X=0.91820000 Y=0.82150000 Z=0.66420000 -8: X=0.08180000 Y=0.17850000 Z=0.33580000 -8: X=0.90330000 Y=0.82150000 Z=0.16420000 -8: X=0.09670000 Y=0.17850000 Z=0.83580000 -8: X=0.17850000 Y=0.09670000 Z=0.66420000 -8: X=0.82150000 Y=0.90330000 Z=0.33580000 -8: X=0.90330000 Y=0.08180000 Z=0.66420000 -8: X=0.09670000 Y=0.91820000 Z=0.33580000 F NPT= 781 R0=.000100000 RMT= 2.00000 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 -9: X=0.51210000 Y=0.34170000 Z=0.13850000 MULT=12 ISPLIT=15 -9: X=0.48790000 Y=0.65830000 Z=0.86150000 -9: X=0.65830000 Y=0.17040000 Z=0.13850000 -9: X=0.34170000 Y=0.82960000 Z=0.86150000 -9: X=0.65830000 Y=0.48790000 Z=0.63850000 -9: X=0.34170000 Y=0.51210000 Z=0.36150000 -9: X=0.82960000 Y=0.48790000 Z=0.13850000 -9: X=0.17040000 Y=0.51210000 Z=0.86150000 -9: X=0.51210000 Y=0.17040000 Z=0.63850000 -9: X=0.48790000 Y=0.82960000 Z=0.36150000 -9: X=0.82960000 Y=0.34170000 Z=0.63850000 -9: X=0.17040000 Y=0.65830000 Z=0.36150000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000