P LATTICE,NONEQUIV.ATOMS 14 19 P212121 MODE OF CALC=RELA unit=bohr 14.965875 23.934704 35.030798 90.000000 90.000000 90.000000 ATOM -1: X=0.02700000 Y=0.12189000 Z=0.27091000 MULT= 4 ISPLIT= 8 -1: X=0.47300000 Y=0.87811000 Z=0.77091000 -1: X=0.52700000 Y=0.37811000 Z=0.72909000 -1: X=0.97300000 Y=0.62189000 Z=0.22909000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.03540000 Y=0.13181000 Z=0.04082000 MULT= 4 ISPLIT= 8 -2: X=0.46460000 Y=0.86819000 Z=0.54082000 -2: X=0.53540000 Y=0.36819000 Z=0.95918000 -2: X=0.96460000 Y=0.63181000 Z=0.45918000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.23452000 Y=0.36847000 Z=0.34068000 MULT= 4 ISPLIT= 8 -3: X=0.26548000 Y=0.63153000 Z=0.84068000 -3: X=0.73452000 Y=0.13153000 Z=0.65932000 -3: X=0.76548000 Y=0.86847000 Z=0.15932000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.23756000 Y=0.13978000 Z=0.64819000 MULT= 4 ISPLIT= 8 -4: X=0.26244000 Y=0.86022000 Z=0.14819000 -4: X=0.73756000 Y=0.36022000 Z=0.35181000 -4: X=0.76244000 Y=0.63978000 Z=0.85181000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.24310000 Y=0.35713000 Z=0.14434000 MULT= 4 ISPLIT= 8 -5: X=0.25690000 Y=0.64287000 Z=0.64434000 -5: X=0.74310000 Y=0.14287000 Z=0.85566000 -5: X=0.75690000 Y=0.85713000 Z=0.35566000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.26380000 Y=0.62182000 Z=0.04742000 MULT= 4 ISPLIT= 8 -6: X=0.23620000 Y=0.37818000 Z=0.54742000 -6: X=0.76380000 Y=0.87818000 Z=0.95258000 -6: X=0.73620000 Y=0.12182000 Z=0.45258000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.48730000 Y=0.10591000 Z=0.26193000 MULT= 4 ISPLIT= 8 -7: X=0.01270000 Y=0.89409000 Z=0.76193000 -7: X=0.98730000 Y=0.39409000 Z=0.73807000 -7: X=0.51270000 Y=0.60591000 Z=0.23807000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.49410000 Y=0.11645000 Z=0.05040000 MULT= 4 ISPLIT= 8 -8: X=0.00590000 Y=0.88355000 Z=0.55040000 -8: X=0.99410000 Y=0.38355000 Z=0.94960000 -8: X=0.50590000 Y=0.61645000 Z=0.44960000 Se NPT= 781 R0=.000050000 RMT= 2.26 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.23821000 Y=0.55360000 Z=0.17768000 MULT= 4 ISPLIT= 8 -9: X=0.26179000 Y=0.44640000 Z=0.67768000 -9: X=0.73821000 Y=0.94640000 Z=0.82232000 -9: X=0.76179000 Y=0.05360000 Z=0.32232000 Sn NPT= 781 R0=.000010000 RMT= 2.37 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.26738000 Y=0.42555000 Z=0.01528000 MULT= 4 ISPLIT= 8 -10: X=0.23262000 Y=0.57445000 Z=0.51528000 -10: X=0.76738000 Y=0.07445000 Z=0.98472000 -10: X=0.73262000 Y=0.92555000 Z=0.48472000 Sn NPT= 781 R0=.000010000 RMT= 2.37 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.48996000 Y=0.47980000 Z=0.34694000 MULT= 4 ISPLIT= 8 -11: X=0.01004000 Y=0.52020000 Z=0.84694000 -11: X=0.98996000 Y=0.02020000 Z=0.65306000 -11: X=0.51004000 Y=0.97980000 Z=0.15306000 Sn NPT= 781 R0=.000010000 RMT= 2.37 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.25116000 Y=0.12417000 Z=0.45015000 MULT= 4 ISPLIT= 8 -12: X=0.24884000 Y=0.87583000 Z=0.95015000 -12: X=0.75116000 Y=0.37583000 Z=0.54985000 -12: X=0.74884000 Y=0.62417000 Z=0.04985000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.75984000 Y=0.31677000 Z=0.15839000 MULT= 4 ISPLIT= 8 -13: X=0.74016000 Y=0.68323000 Z=0.65839000 -13: X=0.25984000 Y=0.18323000 Z=0.84161000 -13: X=0.24016000 Y=0.81677000 Z=0.34161000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.01894000 Y=0.00273000 Z=0.15281000 MULT= 4 ISPLIT= 8 -14: X=0.48106000 Y=0.99727000 Z=0.65281000 -14: X=0.51894000 Y=0.49727000 Z=0.84719000 -14: X=0.98106000 Y=0.50273000 Z=0.34719000 Hg NPT= 781 R0=.000005000 RMT= 2.50000 Z: 80.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000