P LATTICE,NONEQUIV.ATOMS 9 198 P213 MODE OF CALC=RELA unit=bohr 18.717737 18.717737 18.717737 90.000000 90.000000 90.000000 ATOM -1: X=0.08481000 Y=0.08481000 Z=0.08481000 MULT= 4 ISPLIT= 4 -1: X=0.41519000 Y=0.91519000 Z=0.58481000 -1: X=0.58481000 Y=0.41519000 Z=0.91519000 -1: X=0.91519000 Y=0.58481000 Z=0.41519000 Zn NPT= 781 R0=.000050000 RMT= 2.07 Z: 30.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.34350000 Y=0.34350000 Z=0.34350000 MULT= 4 ISPLIT= 4 -2: X=0.15650000 Y=0.65650000 Z=0.84350000 -2: X=0.84350000 Y=0.15650000 Z=0.65650000 -2: X=0.65650000 Y=0.84350000 Z=0.15650000 Zn NPT= 781 R0=.000050000 RMT= 2.07 Z: 30.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.56450000 Y=0.56450000 Z=0.56450000 MULT= 4 ISPLIT= 4 -3: X=0.93550000 Y=0.43550000 Z=0.06450000 -3: X=0.06450000 Y=0.93550000 Z=0.43550000 -3: X=0.43550000 Y=0.06450000 Z=0.93550000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.79949000 Y=0.79949000 Z=0.79949000 MULT= 4 ISPLIT= 4 -4: X=0.70051000 Y=0.20051000 Z=0.29949000 -4: X=0.29949000 Y=0.70051000 Z=0.20051000 -4: X=0.20051000 Y=0.29949000 Z=0.70051000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.03144000 Y=0.26790000 Z=0.37410000 MULT=12 ISPLIT= 8 -5: X=0.46856000 Y=0.73210000 Z=0.87410000 -5: X=0.53144000 Y=0.23210000 Z=0.62590000 -5: X=0.37410000 Y=0.03144000 Z=0.26790000 -5: X=0.96856000 Y=0.76790000 Z=0.12590000 -5: X=0.12590000 Y=0.96856000 Z=0.76790000 -5: X=0.87410000 Y=0.46856000 Z=0.73210000 -5: X=0.62590000 Y=0.53144000 Z=0.23210000 -5: X=0.26790000 Y=0.37410000 Z=0.03144000 -5: X=0.23210000 Y=0.62590000 Z=0.53144000 -5: X=0.76790000 Y=0.12590000 Z=0.96856000 -5: X=0.73210000 Y=0.87410000 Z=0.46856000 S NPT= 781 R0=.000100000 RMT= 1.34 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 -6: X=0.02435000 Y=0.05986000 Z=0.71028000 MULT=12 ISPLIT= 8 -6: X=0.47565000 Y=0.94014000 Z=0.21028000 -6: X=0.52435000 Y=0.44014000 Z=0.28972000 -6: X=0.71028000 Y=0.02435000 Z=0.05986000 -6: X=0.97565000 Y=0.55986000 Z=0.78972000 -6: X=0.78972000 Y=0.97565000 Z=0.55986000 -6: X=0.21028000 Y=0.47565000 Z=0.94014000 -6: X=0.28972000 Y=0.52435000 Z=0.44014000 -6: X=0.05986000 Y=0.71028000 Z=0.02435000 -6: X=0.44014000 Y=0.28972000 Z=0.52435000 -6: X=0.55986000 Y=0.78972000 Z=0.97565000 -6: X=0.94014000 Y=0.21028000 Z=0.47565000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.17162000 Y=0.25136000 Z=0.42025000 MULT=12 ISPLIT= 8 -7: X=0.32838000 Y=0.74864000 Z=0.92025000 -7: X=0.67162000 Y=0.24864000 Z=0.57975000 -7: X=0.42025000 Y=0.17162000 Z=0.25136000 -7: X=0.82838000 Y=0.75136000 Z=0.07975000 -7: X=0.07975000 Y=0.82838000 Z=0.75136000 -7: X=0.92025000 Y=0.32838000 Z=0.74864000 -7: X=0.57975000 Y=0.67162000 Z=0.24864000 -7: X=0.25136000 Y=0.42025000 Z=0.17162000 -7: X=0.24864000 Y=0.57975000 Z=0.67162000 -7: X=0.75136000 Y=0.07975000 Z=0.82838000 -7: X=0.74864000 Y=0.92025000 Z=0.32838000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.00811000 Y=0.19258000 Z=0.24860000 MULT=12 ISPLIT= 8 -8: X=0.49189000 Y=0.80742000 Z=0.74860000 -8: X=0.50811000 Y=0.30742000 Z=0.75140000 -8: X=0.24860000 Y=0.00811000 Z=0.19258000 -8: X=0.99189000 Y=0.69258000 Z=0.25140000 -8: X=0.25140000 Y=0.99189000 Z=0.69258000 -8: X=0.74860000 Y=0.49189000 Z=0.80742000 -8: X=0.75140000 Y=0.50811000 Z=0.30742000 -8: X=0.19258000 Y=0.24860000 Z=0.00811000 -8: X=0.30742000 Y=0.75140000 Z=0.50811000 -8: X=0.69258000 Y=0.25140000 Z=0.99189000 -8: X=0.80742000 Y=0.74860000 Z=0.49189000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.00032000 Y=0.40959000 Z=0.34490000 MULT=12 ISPLIT= 8 -9: X=0.49968000 Y=0.59041000 Z=0.84490000 -9: X=0.50032000 Y=0.09041000 Z=0.65510000 -9: X=0.34490000 Y=0.00032000 Z=0.40959000 -9: X=0.99968000 Y=0.90959000 Z=0.15510000 -9: X=0.15510000 Y=0.99968000 Z=0.90959000 -9: X=0.84490000 Y=0.49968000 Z=0.59041000 -9: X=0.65510000 Y=0.50032000 Z=0.09041000 -9: X=0.40959000 Y=0.34490000 Z=0.00032000 -9: X=0.09041000 Y=0.65510000 Z=0.50032000 -9: X=0.90959000 Y=0.15510000 Z=0.99968000 -9: X=0.59041000 Y=0.84490000 Z=0.49968000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000