H LATTICE,NONEQUIV.ATOMS 17 154 P3221 MODE OF CALC=RELA unit=bohr 16.233692 16.233692 42.153365 90.000000 90.000000120.000000 ATOM -1: X=0.35303000 Y=0.08214000 Z=0.25613000 MULT= 6 ISPLIT= 8 -1: X=0.91786000 Y=0.27089000 Z=0.92279667 -1: X=0.08214000 Y=0.35303000 Z=0.74387000 -1: X=0.72911000 Y=0.64697000 Z=0.58946333 -1: X=0.64697000 Y=0.72911000 Z=0.41053667 -1: X=0.27089000 Y=0.91786000 Z=0.07720333 Te NPT= 781 R0=.000010000 RMT= 1.77 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17739000 Y=0.44646000 Z=0.05127000 MULT= 6 ISPLIT= 8 -2: X=0.55354000 Y=0.73093000 Z=0.71793667 -2: X=0.44646000 Y=0.17739000 Z=0.94873000 -2: X=0.26907000 Y=0.82261000 Z=0.38460333 -2: X=0.82261000 Y=0.26907000 Z=0.61539667 -2: X=0.73093000 Y=0.55354000 Z=0.28206333 Te NPT= 781 R0=.000010000 RMT= 1.77 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25777000 Y=0.31293000 Z=0.36172000 MULT= 6 ISPLIT= 8 -3: X=0.68707000 Y=0.94484000 Z=0.02838667 -3: X=0.31293000 Y=0.25777000 Z=0.63828000 -3: X=0.05516000 Y=0.74223000 Z=0.69505333 -3: X=0.74223000 Y=0.05516000 Z=0.30494667 -3: X=0.94484000 Y=0.68707000 Z=0.97161333 S NPT= 781 R0=.000100000 RMT= 1.31 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 -4: X=0.48760000 Y=0.29441000 Z=0.08940000 MULT= 6 ISPLIT= 8 -4: X=0.70559000 Y=0.19319000 Z=0.75606667 -4: X=0.29441000 Y=0.48760000 Z=0.91060000 -4: X=0.80681000 Y=0.51240000 Z=0.42273333 -4: X=0.51240000 Y=0.80681000 Z=0.57726667 -4: X=0.19319000 Y=0.70559000 Z=0.24393333 S NPT= 781 R0=.000100000 RMT= 1.31 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 -5: X=0.37707000 Y=0.00000000 Z=0.33333333 MULT= 6 ISPLIT= 8 -5: X=0.00000000 Y=0.37707000 Z=0.00000000 -5: X=0.00000000 Y=0.37707000 Z=0.66666667 -5: X=0.62293000 Y=0.62293000 Z=0.66666666 -5: X=0.62293000 Y=0.62293000 Z=0.33333334 -5: X=0.37707000 Y=0.00000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.23 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 -6: X=0.51132000 Y=0.11760000 Z=0.44429000 MULT= 6 ISPLIT= 8 -6: X=0.88240000 Y=0.39372000 Z=0.11095667 -6: X=0.11760000 Y=0.51132000 Z=0.55571000 -6: X=0.60628000 Y=0.48868000 Z=0.77762333 -6: X=0.48868000 Y=0.60628000 Z=0.22237667 -6: X=0.39372000 Y=0.88240000 Z=0.88904333 O NPT= 781 R0=.000100000 RMT= 1.23 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=0.05444000 Y=0.58729000 Z=0.06473000 MULT= 6 ISPLIT= 8 -7: X=0.41271000 Y=0.46715000 Z=0.73139667 -7: X=0.58729000 Y=0.05444000 Z=0.93527000 -7: X=0.53285000 Y=0.94556000 Z=0.39806333 -7: X=0.94556000 Y=0.53285000 Z=0.60193667 -7: X=0.46715000 Y=0.41271000 Z=0.26860333 O NPT= 781 R0=.000100000 RMT= 1.23 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=0.34391000 Y=0.29919000 Z=0.30573000 MULT= 6 ISPLIT= 8 -8: X=0.70081000 Y=0.04472000 Z=0.97239667 -8: X=0.29919000 Y=0.34391000 Z=0.69427000 -8: X=0.95528000 Y=0.65609000 Z=0.63906333 -8: X=0.65609000 Y=0.95528000 Z=0.36093667 -8: X=0.04472000 Y=0.70081000 Z=0.02760333 O NPT= 781 R0=.000100000 RMT= 1.23 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=0.45496000 Y=0.17888000 Z=0.13969000 MULT= 6 ISPLIT= 8 -9: X=0.82112000 Y=0.27608000 Z=0.80635667 -9: X=0.17888000 Y=0.45496000 Z=0.86031000 -9: X=0.72392000 Y=0.54504000 Z=0.47302333 -9: X=0.54504000 Y=0.72392000 Z=0.52697667 -9: X=0.27608000 Y=0.82112000 Z=0.19364333 O NPT= 781 R0=.000100000 RMT= 1.23 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 -10: X=0.12181000 Y=0.35863000 Z=0.35100000 MULT= 6 ISPLIT= 8 -10: X=0.64137000 Y=0.76318000 Z=0.01766667 -10: X=0.35863000 Y=0.12181000 Z=0.64900000 -10: X=0.23682000 Y=0.87819000 Z=0.68433333 -10: X=0.87819000 Y=0.23682000 Z=0.31566667 -10: X=0.76318000 Y=0.64137000 Z=0.98233333 O NPT= 781 R0=.000100000 RMT= 1.23 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 -11: X=0.19944000 Y=0.15322000 Z=0.39904000 MULT= 6 ISPLIT= 8 -11: X=0.84678000 Y=0.04622000 Z=0.06570667 -11: X=0.15322000 Y=0.19944000 Z=0.60096000 -11: X=0.95378000 Y=0.80056000 Z=0.73237333 -11: X=0.80056000 Y=0.95378000 Z=0.26762667 -11: X=0.04622000 Y=0.84678000 Z=0.93429333 O NPT= 781 R0=.000100000 RMT= 1.23 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 -12: X=0.14230000 Y=0.41097000 Z=0.14139000 MULT= 6 ISPLIT= 8 -12: X=0.58903000 Y=0.73133000 Z=0.80805667 -12: X=0.41097000 Y=0.14230000 Z=0.85861000 -12: X=0.26867000 Y=0.85770000 Z=0.47472333 -12: X=0.85770000 Y=0.26867000 Z=0.52527667 -12: X=0.73133000 Y=0.58903000 Z=0.19194333 O NPT= 781 R0=.000100000 RMT= 1.23 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 -13: X=0.58586000 Y=0.26404000 Z=0.04010000 MULT= 6 ISPLIT= 8 -13: X=0.73596000 Y=0.32182000 Z=0.70676667 -13: X=0.26404000 Y=0.58586000 Z=0.95990000 -13: X=0.67818000 Y=0.41414000 Z=0.37343333 -13: X=0.41414000 Y=0.67818000 Z=0.62656667 -13: X=0.32182000 Y=0.73596000 Z=0.29323333 O NPT= 781 R0=.000100000 RMT= 1.23 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 -14: X=0.32254000 Y=0.27949000 Z=0.06322000 MULT= 6 ISPLIT= 8 -14: X=0.72051000 Y=0.04305000 Z=0.72988667 -14: X=0.27949000 Y=0.32254000 Z=0.93678000 -14: X=0.95695000 Y=0.67746000 Z=0.39655333 -14: X=0.67746000 Y=0.95695000 Z=0.60344667 -14: X=0.04305000 Y=0.72051000 Z=0.27011333 O NPT= 781 R0=.000100000 RMT= 1.23 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 -15: X=0.60515000 Y=0.25166000 Z=0.25794000 MULT= 6 ISPLIT= 8 -15: X=0.74834000 Y=0.35349000 Z=0.92460667 -15: X=0.25166000 Y=0.60515000 Z=0.74206000 -15: X=0.64651000 Y=0.39485000 Z=0.59127333 -15: X=0.39485000 Y=0.64651000 Z=0.40872667 -15: X=0.35349000 Y=0.74834000 Z=0.07539333 O NPT= 781 R0=.000100000 RMT= 1.23 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 -16: X=0.07629000 Y=0.18139000 Z=0.21589000 MULT= 6 ISPLIT= 8 -16: X=0.81861000 Y=0.89490000 Z=0.88255667 -16: X=0.18139000 Y=0.07629000 Z=0.78411000 -16: X=0.10510000 Y=0.92371000 Z=0.54922333 -16: X=0.92371000 Y=0.10510000 Z=0.45077667 -16: X=0.89490000 Y=0.81861000 Z=0.11744333 O NPT= 781 R0=.000100000 RMT= 1.23 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 -17: X=0.22758000 Y=0.00000000 Z=0.83333333 MULT= 6 ISPLIT= 8 -17: X=0.00000000 Y=0.22758000 Z=0.50000000 -17: X=0.00000000 Y=0.22758000 Z=0.16666667 -17: X=0.77242000 Y=0.77242000 Z=0.16666666 -17: X=0.77242000 Y=0.77242000 Z=0.83333334 -17: X=0.22758000 Y=0.00000000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.31 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000