P LATTICE,NONEQUIV.ATOMS 21 33 Pna21 MODE OF CALC=RELA unit=bohr 20.170937 29.880350 15.100802 90.000000 90.000000 90.000000 ATOM -1: X=0.06274000 Y=0.57771000 Z=0.35225000 MULT= 4 ISPLIT= 8 -1: X=0.93726000 Y=0.42229000 Z=0.85225000 -1: X=0.43726000 Y=0.07771000 Z=0.85225000 -1: X=0.56274000 Y=0.92229000 Z=0.35225000 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 -2: X=0.12285000 Y=0.41241000 Z=0.86333000 MULT= 4 ISPLIT= 8 -2: X=0.87715000 Y=0.58759000 Z=0.36333000 -2: X=0.37715000 Y=0.91241000 Z=0.36333000 -2: X=0.62285000 Y=0.08759000 Z=0.86333000 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 -3: X=0.01134000 Y=0.06611000 Z=0.77056000 MULT= 4 ISPLIT= 8 -3: X=0.98866000 Y=0.93389000 Z=0.27056000 -3: X=0.48866000 Y=0.56611000 Z=0.27056000 -3: X=0.51134000 Y=0.43389000 Z=0.77056000 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 -4: X=0.49648000 Y=0.66100000 Z=0.43621000 MULT= 4 ISPLIT= 8 -4: X=0.50352000 Y=0.33900000 Z=0.93621000 -4: X=0.00352000 Y=0.16100000 Z=0.93621000 -4: X=0.99648000 Y=0.83900000 Z=0.43621000 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 -5: X=0.27870000 Y=0.23818000 Z=0.33705000 MULT= 4 ISPLIT= 8 -5: X=0.72130000 Y=0.76182000 Z=0.83705000 -5: X=0.22130000 Y=0.73818000 Z=0.83705000 -5: X=0.77870000 Y=0.26182000 Z=0.33705000 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=0.22504000 Y=0.30248000 Z=0.54112000 MULT= 4 ISPLIT= 8 -6: X=0.77496000 Y=0.69752000 Z=0.04112000 -6: X=0.27496000 Y=0.80248000 Z=0.04112000 -6: X=0.72504000 Y=0.19752000 Z=0.54112000 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 -7: X=0.38365000 Y=0.10700000 Z=0.01214000 MULT= 4 ISPLIT= 8 -7: X=0.61635000 Y=0.89300000 Z=0.51214000 -7: X=0.11635000 Y=0.60700000 Z=0.51214000 -7: X=0.88365000 Y=0.39300000 Z=0.01214000 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=0.11206000 Y=0.63190000 Z=0.21639000 MULT= 4 ISPLIT= 8 -8: X=0.88794000 Y=0.36810000 Z=0.71639000 -8: X=0.38794000 Y=0.13190000 Z=0.71639000 -8: X=0.61206000 Y=0.86810000 Z=0.21639000 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=0.09933000 Y=0.48986000 Z=0.32230000 MULT= 4 ISPLIT= 8 -9: X=0.90067000 Y=0.51014000 Z=0.82230000 -9: X=0.40067000 Y=0.98986000 Z=0.82230000 -9: X=0.59933000 Y=0.01014000 Z=0.32230000 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 -10: X=0.31134000 Y=0.51073000 Z=0.30789000 MULT= 4 ISPLIT= 8 -10: X=0.68866000 Y=0.48927000 Z=0.80789000 -10: X=0.18866000 Y=0.01073000 Z=0.80789000 -10: X=0.81134000 Y=0.98927000 Z=0.30789000 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 -11: X=0.02862000 Y=0.10358000 Z=0.60242000 MULT= 4 ISPLIT= 8 -11: X=0.97138000 Y=0.89642000 Z=0.10242000 -11: X=0.47138000 Y=0.60358000 Z=0.10242000 -11: X=0.52862000 Y=0.39642000 Z=0.60242000 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 -12: X=0.60470000 Y=0.51651000 Z=0.27856000 MULT= 4 ISPLIT= 8 -12: X=0.39530000 Y=0.48349000 Z=0.77856000 -12: X=0.89530000 Y=0.01651000 Z=0.77856000 -12: X=0.10470000 Y=0.98349000 Z=0.27856000 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 -13: X=0.23611000 Y=0.15053000 Z=0.34790000 MULT= 4 ISPLIT= 8 -13: X=0.76389000 Y=0.84947000 Z=0.84790000 -13: X=0.26389000 Y=0.65053000 Z=0.84790000 -13: X=0.73611000 Y=0.34947000 Z=0.34790000 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 -14: X=0.41695000 Y=0.24197000 Z=0.32956000 MULT= 4 ISPLIT= 8 -14: X=0.58305000 Y=0.75803000 Z=0.82956000 -14: X=0.08305000 Y=0.74197000 Z=0.82956000 -14: X=0.91695000 Y=0.25803000 Z=0.32956000 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 -15: X=0.22426000 Y=0.27933000 Z=0.18841000 MULT= 4 ISPLIT= 8 -15: X=0.77574000 Y=0.72067000 Z=0.68841000 -15: X=0.27574000 Y=0.77933000 Z=0.68841000 -15: X=0.72426000 Y=0.22067000 Z=0.18841000 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 -16: X=0.01459000 Y=0.12205000 Z=0.29845000 MULT= 4 ISPLIT= 8 -16: X=0.98541000 Y=0.87795000 Z=0.79845000 -16: X=0.48541000 Y=0.62205000 Z=0.79845000 -16: X=0.51459000 Y=0.37795000 Z=0.29845000 Na NPT= 781 R0=.000100000 RMT= 1.97 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 -17: X=0.04336000 Y=0.36477000 Z=0.21387000 MULT= 4 ISPLIT= 8 -17: X=0.95664000 Y=0.63523000 Z=0.71387000 -17: X=0.45664000 Y=0.86477000 Z=0.71387000 -17: X=0.54336000 Y=0.13523000 Z=0.21387000 Na NPT= 781 R0=.000100000 RMT= 1.97 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 -18: X=0.01404000 Y=0.74864000 Z=0.11798000 MULT= 4 ISPLIT= 8 -18: X=0.98596000 Y=0.25136000 Z=0.61798000 -18: X=0.48596000 Y=0.24864000 Z=0.61798000 -18: X=0.51404000 Y=0.75136000 Z=0.11798000 Na NPT= 781 R0=.000100000 RMT= 1.97 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 -19: X=0.24261000 Y=0.73563000 Z=0.41500000 MULT= 4 ISPLIT= 8 -19: X=0.75739000 Y=0.26437000 Z=0.91500000 -19: X=0.25739000 Y=0.23563000 Z=0.91500000 -19: X=0.74261000 Y=0.76437000 Z=0.41500000 Na NPT= 781 R0=.000100000 RMT= 1.97 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 -20: X=0.25317000 Y=0.54279000 Z=0.04856000 MULT= 4 ISPLIT= 8 -20: X=0.74683000 Y=0.45721000 Z=0.54856000 -20: X=0.24683000 Y=0.04279000 Z=0.54856000 -20: X=0.75317000 Y=0.95721000 Z=0.04856000 Na NPT= 781 R0=.000100000 RMT= 1.97 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 -21: X=0.25517000 Y=0.48485000 Z=0.55415000 MULT= 4 ISPLIT= 8 -21: X=0.74483000 Y=0.51515000 Z=0.05415000 -21: X=0.24483000 Y=0.98485000 Z=0.05415000 -21: X=0.75517000 Y=0.01515000 Z=0.55415000 Na NPT= 781 R0=.000100000 RMT= 1.97 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000