P LATTICE,NONEQUIV.ATOMS 22 198 P213 MODE OF CALC=RELA unit=bohr 36.127595 36.127595 36.127595 90.000000 90.000000 90.000000 ATOM -1: X=0.00874000 Y=0.18809000 Z=0.17379000 MULT=12 ISPLIT= 8 -1: X=0.49126000 Y=0.81191000 Z=0.67379000 -1: X=0.50874000 Y=0.31191000 Z=0.82621000 -1: X=0.17379000 Y=0.00874000 Z=0.18809000 -1: X=0.99126000 Y=0.68809000 Z=0.32621000 -1: X=0.32621000 Y=0.99126000 Z=0.68809000 -1: X=0.67379000 Y=0.49126000 Z=0.81191000 -1: X=0.82621000 Y=0.50874000 Z=0.31191000 -1: X=0.18809000 Y=0.17379000 Z=0.00874000 -1: X=0.31191000 Y=0.82621000 Z=0.50874000 -1: X=0.68809000 Y=0.32621000 Z=0.99126000 -1: X=0.81191000 Y=0.67379000 Z=0.49126000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.13511000 Y=0.35837000 Z=0.48304000 MULT=12 ISPLIT= 8 -2: X=0.36489000 Y=0.64163000 Z=0.98304000 -2: X=0.63511000 Y=0.14163000 Z=0.51696000 -2: X=0.48304000 Y=0.13511000 Z=0.35837000 -2: X=0.86489000 Y=0.85837000 Z=0.01696000 -2: X=0.01696000 Y=0.86489000 Z=0.85837000 -2: X=0.98304000 Y=0.36489000 Z=0.64163000 -2: X=0.51696000 Y=0.63511000 Z=0.14163000 -2: X=0.35837000 Y=0.48304000 Z=0.13511000 -2: X=0.14163000 Y=0.51696000 Z=0.63511000 -2: X=0.85837000 Y=0.01696000 Z=0.86489000 -2: X=0.64163000 Y=0.98304000 Z=0.36489000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15135000 Y=0.19469000 Z=0.33995000 MULT=12 ISPLIT= 8 -3: X=0.34865000 Y=0.80531000 Z=0.83995000 -3: X=0.65135000 Y=0.30531000 Z=0.66005000 -3: X=0.33995000 Y=0.15135000 Z=0.19469000 -3: X=0.84865000 Y=0.69469000 Z=0.16005000 -3: X=0.16005000 Y=0.84865000 Z=0.69469000 -3: X=0.83995000 Y=0.34865000 Z=0.80531000 -3: X=0.66005000 Y=0.65135000 Z=0.30531000 -3: X=0.19469000 Y=0.33995000 Z=0.15135000 -3: X=0.30531000 Y=0.66005000 Z=0.65135000 -3: X=0.69469000 Y=0.16005000 Z=0.84865000 -3: X=0.80531000 Y=0.83995000 Z=0.34865000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15198000 Y=0.69256000 Z=0.49750000 MULT=12 ISPLIT= 8 -4: X=0.34802000 Y=0.30744000 Z=0.99750000 -4: X=0.65198000 Y=0.80744000 Z=0.50250000 -4: X=0.49750000 Y=0.15198000 Z=0.69256000 -4: X=0.84802000 Y=0.19256000 Z=0.00250000 -4: X=0.00250000 Y=0.84802000 Z=0.19256000 -4: X=0.99750000 Y=0.34802000 Z=0.30744000 -4: X=0.50250000 Y=0.65198000 Z=0.80744000 -4: X=0.69256000 Y=0.49750000 Z=0.15198000 -4: X=0.80744000 Y=0.50250000 Z=0.65198000 -4: X=0.19256000 Y=0.00250000 Z=0.84802000 -4: X=0.30744000 Y=0.99750000 Z=0.34802000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.30214000 Y=0.48752000 Z=0.47250000 MULT=12 ISPLIT= 8 -5: X=0.19786000 Y=0.51248000 Z=0.97250000 -5: X=0.80214000 Y=0.01248000 Z=0.52750000 -5: X=0.47250000 Y=0.30214000 Z=0.48752000 -5: X=0.69786000 Y=0.98752000 Z=0.02750000 -5: X=0.02750000 Y=0.69786000 Z=0.98752000 -5: X=0.97250000 Y=0.19786000 Z=0.51248000 -5: X=0.52750000 Y=0.80214000 Z=0.01248000 -5: X=0.48752000 Y=0.47250000 Z=0.30214000 -5: X=0.01248000 Y=0.52750000 Z=0.80214000 -5: X=0.98752000 Y=0.02750000 Z=0.69786000 -5: X=0.51248000 Y=0.97250000 Z=0.19786000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.03549000 Y=0.03549000 Z=0.03549000 MULT= 4 ISPLIT= 4 -6: X=0.46451000 Y=0.96451000 Z=0.53549000 -6: X=0.53549000 Y=0.46451000 Z=0.96451000 -6: X=0.96451000 Y=0.53549000 Z=0.46451000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -7: X=0.33540000 Y=0.33540000 Z=0.33540000 MULT= 4 ISPLIT= 4 -7: X=0.16460000 Y=0.66460000 Z=0.83540000 -7: X=0.83540000 Y=0.16460000 Z=0.66460000 -7: X=0.66460000 Y=0.83540000 Z=0.16460000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -8: X=0.64298000 Y=0.64298000 Z=0.64298000 MULT= 4 ISPLIT= 4 -8: X=0.85702000 Y=0.35702000 Z=0.14298000 -8: X=0.14298000 Y=0.85702000 Z=0.35702000 -8: X=0.35702000 Y=0.14298000 Z=0.85702000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -9: X=0.00817000 Y=0.51582000 Z=0.28908000 MULT=12 ISPLIT= 8 -9: X=0.49183000 Y=0.48418000 Z=0.78908000 -9: X=0.50817000 Y=0.98418000 Z=0.71092000 -9: X=0.28908000 Y=0.00817000 Z=0.51582000 -9: X=0.99183000 Y=0.01582000 Z=0.21092000 -9: X=0.21092000 Y=0.99183000 Z=0.01582000 -9: X=0.78908000 Y=0.49183000 Z=0.48418000 -9: X=0.71092000 Y=0.50817000 Z=0.98418000 -9: X=0.51582000 Y=0.28908000 Z=0.00817000 -9: X=0.98418000 Y=0.71092000 Z=0.50817000 -9: X=0.01582000 Y=0.21092000 Z=0.99183000 -9: X=0.48418000 Y=0.78908000 Z=0.49183000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -10: X=0.02649000 Y=0.36859000 Z=0.12994000 MULT=12 ISPLIT= 8 -10: X=0.47351000 Y=0.63141000 Z=0.62994000 -10: X=0.52649000 Y=0.13141000 Z=0.87006000 -10: X=0.12994000 Y=0.02649000 Z=0.36859000 -10: X=0.97351000 Y=0.86859000 Z=0.37006000 -10: X=0.37006000 Y=0.97351000 Z=0.86859000 -10: X=0.62994000 Y=0.47351000 Z=0.63141000 -10: X=0.87006000 Y=0.52649000 Z=0.13141000 -10: X=0.36859000 Y=0.12994000 Z=0.02649000 -10: X=0.13141000 Y=0.87006000 Z=0.52649000 -10: X=0.86859000 Y=0.37006000 Z=0.97351000 -10: X=0.63141000 Y=0.62994000 Z=0.47351000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -11: X=0.02809000 Y=0.67213000 Z=0.15224000 MULT=12 ISPLIT= 8 -11: X=0.47191000 Y=0.32787000 Z=0.65224000 -11: X=0.52809000 Y=0.82787000 Z=0.84776000 -11: X=0.15224000 Y=0.02809000 Z=0.67213000 -11: X=0.97191000 Y=0.17213000 Z=0.34776000 -11: X=0.34776000 Y=0.97191000 Z=0.17213000 -11: X=0.65224000 Y=0.47191000 Z=0.32787000 -11: X=0.84776000 Y=0.52809000 Z=0.82787000 -11: X=0.67213000 Y=0.15224000 Z=0.02809000 -11: X=0.82787000 Y=0.84776000 Z=0.52809000 -11: X=0.17213000 Y=0.34776000 Z=0.97191000 -11: X=0.32787000 Y=0.65224000 Z=0.47191000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -12: X=0.13477000 Y=0.52668000 Z=0.45751000 MULT=12 ISPLIT= 8 -12: X=0.36523000 Y=0.47332000 Z=0.95751000 -12: X=0.63477000 Y=0.97332000 Z=0.54249000 -12: X=0.45751000 Y=0.13477000 Z=0.52668000 -12: X=0.86523000 Y=0.02668000 Z=0.04249000 -12: X=0.04249000 Y=0.86523000 Z=0.02668000 -12: X=0.95751000 Y=0.36523000 Z=0.47332000 -12: X=0.54249000 Y=0.63477000 Z=0.97332000 -12: X=0.52668000 Y=0.45751000 Z=0.13477000 -12: X=0.97332000 Y=0.54249000 Z=0.63477000 -12: X=0.02668000 Y=0.04249000 Z=0.86523000 -12: X=0.47332000 Y=0.95751000 Z=0.36523000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -13: X=0.15317000 Y=0.17278000 Z=0.52269000 MULT=12 ISPLIT= 8 -13: X=0.34683000 Y=0.82722000 Z=0.02269000 -13: X=0.65317000 Y=0.32722000 Z=0.47731000 -13: X=0.52269000 Y=0.15317000 Z=0.17278000 -13: X=0.84683000 Y=0.67278000 Z=0.97731000 -13: X=0.97731000 Y=0.84683000 Z=0.67278000 -13: X=0.02269000 Y=0.34683000 Z=0.82722000 -13: X=0.47731000 Y=0.65317000 Z=0.32722000 -13: X=0.17278000 Y=0.52269000 Z=0.15317000 -13: X=0.32722000 Y=0.47731000 Z=0.65317000 -13: X=0.67278000 Y=0.97731000 Z=0.84683000 -13: X=0.82722000 Y=0.02269000 Z=0.34683000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -14: X=0.16653000 Y=0.36812000 Z=0.31742000 MULT=12 ISPLIT= 8 -14: X=0.33347000 Y=0.63188000 Z=0.81742000 -14: X=0.66653000 Y=0.13188000 Z=0.68258000 -14: X=0.31742000 Y=0.16653000 Z=0.36812000 -14: X=0.83347000 Y=0.86812000 Z=0.18258000 -14: X=0.18258000 Y=0.83347000 Z=0.86812000 -14: X=0.81742000 Y=0.33347000 Z=0.63188000 -14: X=0.68258000 Y=0.66653000 Z=0.13188000 -14: X=0.36812000 Y=0.31742000 Z=0.16653000 -14: X=0.13188000 Y=0.68258000 Z=0.66653000 -14: X=0.86812000 Y=0.18258000 Z=0.83347000 -14: X=0.63188000 Y=0.81742000 Z=0.33347000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -15: X=0.17319000 Y=0.67111000 Z=0.31346000 MULT=12 ISPLIT= 8 -15: X=0.32681000 Y=0.32889000 Z=0.81346000 -15: X=0.67319000 Y=0.82889000 Z=0.68654000 -15: X=0.31346000 Y=0.17319000 Z=0.67111000 -15: X=0.82681000 Y=0.17111000 Z=0.18654000 -15: X=0.18654000 Y=0.82681000 Z=0.17111000 -15: X=0.81346000 Y=0.32681000 Z=0.32889000 -15: X=0.68654000 Y=0.67319000 Z=0.82889000 -15: X=0.67111000 Y=0.31346000 Z=0.17319000 -15: X=0.82889000 Y=0.68654000 Z=0.67319000 -15: X=0.17111000 Y=0.18654000 Z=0.82681000 -15: X=0.32889000 Y=0.81346000 Z=0.32681000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -16: X=0.30579000 Y=0.31145000 Z=0.51258000 MULT=12 ISPLIT= 8 -16: X=0.19421000 Y=0.68855000 Z=0.01258000 -16: X=0.80579000 Y=0.18855000 Z=0.48742000 -16: X=0.51258000 Y=0.30579000 Z=0.31145000 -16: X=0.69421000 Y=0.81145000 Z=0.98742000 -16: X=0.98742000 Y=0.69421000 Z=0.81145000 -16: X=0.01258000 Y=0.19421000 Z=0.68855000 -16: X=0.48742000 Y=0.80579000 Z=0.18855000 -16: X=0.31145000 Y=0.51258000 Z=0.30579000 -16: X=0.18855000 Y=0.48742000 Z=0.80579000 -16: X=0.81145000 Y=0.98742000 Z=0.69421000 -16: X=0.68855000 Y=0.01258000 Z=0.19421000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -17: X=0.17358000 Y=0.17358000 Z=0.17358000 MULT= 4 ISPLIT= 4 -17: X=0.32642000 Y=0.82642000 Z=0.67358000 -17: X=0.67358000 Y=0.32642000 Z=0.82642000 -17: X=0.82642000 Y=0.67358000 Z=0.32642000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -18: X=0.48307000 Y=0.48307000 Z=0.48307000 MULT= 4 ISPLIT= 4 -18: X=0.01693000 Y=0.51693000 Z=0.98307000 -18: X=0.98307000 Y=0.01693000 Z=0.51693000 -18: X=0.51693000 Y=0.98307000 Z=0.01693000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -19: X=0.83214000 Y=0.83214000 Z=0.83214000 MULT= 4 ISPLIT= 4 -19: X=0.66786000 Y=0.16786000 Z=0.33214000 -19: X=0.33214000 Y=0.66786000 Z=0.16786000 -19: X=0.16786000 Y=0.33214000 Z=0.66786000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -20: X=0.02099000 Y=0.51969000 Z=0.13982000 MULT=12 ISPLIT= 8 -20: X=0.47901000 Y=0.48031000 Z=0.63982000 -20: X=0.52099000 Y=0.98031000 Z=0.86018000 -20: X=0.13982000 Y=0.02099000 Z=0.51969000 -20: X=0.97901000 Y=0.01969000 Z=0.36018000 -20: X=0.36018000 Y=0.97901000 Z=0.01969000 -20: X=0.63982000 Y=0.47901000 Z=0.48031000 -20: X=0.86018000 Y=0.52099000 Z=0.98031000 -20: X=0.51969000 Y=0.13982000 Z=0.02099000 -20: X=0.98031000 Y=0.86018000 Z=0.52099000 -20: X=0.01969000 Y=0.36018000 Z=0.97901000 -20: X=0.48031000 Y=0.63982000 Z=0.47901000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.15857000 Y=0.51560000 Z=0.31186000 MULT=12 ISPLIT= 8 -21: X=0.34143000 Y=0.48440000 Z=0.81186000 -21: X=0.65857000 Y=0.98440000 Z=0.68814000 -21: X=0.31186000 Y=0.15857000 Z=0.51560000 -21: X=0.84143000 Y=0.01560000 Z=0.18814000 -21: X=0.18814000 Y=0.84143000 Z=0.01560000 -21: X=0.81186000 Y=0.34143000 Z=0.48440000 -21: X=0.68814000 Y=0.65857000 Z=0.98440000 -21: X=0.51560000 Y=0.31186000 Z=0.15857000 -21: X=0.98440000 Y=0.68814000 Z=0.65857000 -21: X=0.01560000 Y=0.18814000 Z=0.84143000 -21: X=0.48440000 Y=0.81186000 Z=0.34143000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.15958000 Y=0.17839000 Z=0.67524000 MULT=12 ISPLIT= 8 -22: X=0.34042000 Y=0.82161000 Z=0.17524000 -22: X=0.65958000 Y=0.32161000 Z=0.32476000 -22: X=0.67524000 Y=0.15958000 Z=0.17839000 -22: X=0.84042000 Y=0.67839000 Z=0.82476000 -22: X=0.82476000 Y=0.84042000 Z=0.67839000 -22: X=0.17524000 Y=0.34042000 Z=0.82161000 -22: X=0.32476000 Y=0.65958000 Z=0.32161000 -22: X=0.17839000 Y=0.67524000 Z=0.15958000 -22: X=0.32161000 Y=0.32476000 Z=0.65958000 -22: X=0.67839000 Y=0.82476000 Z=0.84042000 -22: X=0.82161000 Y=0.17524000 Z=0.34042000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000