R LATTICE,NONEQUIV.ATOMS 8 148 R-3 MODE OF CALC=RELA unit=bohr 40.086760 40.086760 16.251634 90.000000 90.000000120.000000 ATOM -1: X=0.16501000 Y=0.24641000 Z=0.06543000 MULT= 6 ISPLIT= 8 -1: X=0.83499000 Y=0.75359000 Z=0.93457000 -1: X=0.24641000 Y=0.06543000 Z=0.16501000 -1: X=0.75359000 Y=0.93457000 Z=0.83499000 -1: X=0.06543000 Y=0.16501000 Z=0.24641000 -1: X=0.93457000 Y=0.83499000 Z=0.75359000 Pt NPT= 781 R0=.000005000 RMT= 2.36 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20990000 Y=0.53732000 Z=0.78216000 MULT= 6 ISPLIT= 8 -2: X=0.79010000 Y=0.46268000 Z=0.21784000 -2: X=0.53732000 Y=0.78216000 Z=0.20990000 -2: X=0.46268000 Y=0.21784000 Z=0.79010000 -2: X=0.78216000 Y=0.20990000 Z=0.53732000 -2: X=0.21784000 Y=0.79010000 Z=0.46268000 Pt NPT= 781 R0=.000005000 RMT= 2.36 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.17800000 Y=0.90290000 Z=0.92030000 MULT= 6 ISPLIT= 8 -3: X=0.82200000 Y=0.09710000 Z=0.07970000 -3: X=0.90290000 Y=0.92030000 Z=0.17800000 -3: X=0.09710000 Y=0.07970000 Z=0.82200000 -3: X=0.92030000 Y=0.17800000 Z=0.90290000 -3: X=0.07970000 Y=0.82200000 Z=0.09710000 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.40340000 Y=0.30590000 Z=0.22610000 MULT= 6 ISPLIT= 8 -4: X=0.59660000 Y=0.69410000 Z=0.77390000 -4: X=0.30590000 Y=0.22610000 Z=0.40340000 -4: X=0.69410000 Y=0.77390000 Z=0.59660000 -4: X=0.22610000 Y=0.40340000 Z=0.30590000 -4: X=0.77390000 Y=0.59660000 Z=0.69410000 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.45810000 Y=0.61291000 Z=0.95740000 MULT= 6 ISPLIT= 8 -5: X=0.54190000 Y=0.38709000 Z=0.04260000 -5: X=0.61291000 Y=0.95740000 Z=0.45810000 -5: X=0.38709000 Y=0.04260000 Z=0.54190000 -5: X=0.95740000 Y=0.45810000 Z=0.61291000 -5: X=0.04260000 Y=0.54190000 Z=0.38709000 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.03980000 Y=0.28509000 Z=0.70940000 MULT= 6 ISPLIT= 8 -6: X=0.96020000 Y=0.71491000 Z=0.29060000 -6: X=0.28509000 Y=0.70940000 Z=0.03980000 -6: X=0.71491000 Y=0.29060000 Z=0.96020000 -6: X=0.70940000 Y=0.03980000 Z=0.28509000 -6: X=0.29060000 Y=0.96020000 Z=0.71491000 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.22620000 Y=0.16021000 Z=0.63960000 MULT= 6 ISPLIT= 8 -7: X=0.77380000 Y=0.83979000 Z=0.36040000 -7: X=0.16021000 Y=0.63960000 Z=0.22620000 -7: X=0.83979000 Y=0.36040000 Z=0.77380000 -7: X=0.63960000 Y=0.22620000 Z=0.16021000 -7: X=0.36040000 Y=0.77380000 Z=0.83979000 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.38060000 Y=0.54630000 Z=0.15430000 MULT= 6 ISPLIT= 8 -8: X=0.61940000 Y=0.45370000 Z=0.84570000 -8: X=0.54630000 Y=0.15430000 Z=0.38060000 -8: X=0.45370000 Y=0.84570000 Z=0.61940000 -8: X=0.15430000 Y=0.38060000 Z=0.54630000 -8: X=0.84570000 Y=0.61940000 Z=0.45370000 Cl NPT= 781 R0=.000100000 RMT= 1.93 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000