H LATTICE,NONEQUIV.ATOMS 13 152 P3121 MODE OF CALC=RELA unit=bohr 16.953300 16.953300 32.673365 90.000000 90.000000120.000000 ATOM -1: X=0.00400000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -1: X=0.00000000 Y=0.00400000 Z=0.66666666 -1: X=0.99600000 Y=0.99600000 Z=0.00000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.49800000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.49800000 Z=0.66666666 -2: X=0.50200000 Y=0.50200000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.99900000 Y=0.00000000 Z=0.83333333 MULT= 3 ISPLIT= 8 -3: X=0.00000000 Y=0.99900000 Z=0.16666666 -3: X=0.00100000 Y=0.00100000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00200000 Y=0.50500000 Z=0.33033000 MULT= 6 ISPLIT= 8 -4: X=0.49500000 Y=0.49700000 Z=0.66366333 -4: X=0.50500000 Y=0.00200000 Z=0.66967000 -4: X=0.50300000 Y=0.99800000 Z=0.99699667 -4: X=0.99800000 Y=0.50300000 Z=0.00300333 -4: X=0.49700000 Y=0.49500000 Z=0.33633667 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.50100000 Y=0.00100000 Z=0.16600000 MULT= 6 ISPLIT= 8 -5: X=0.99900000 Y=0.50000000 Z=0.49933333 -5: X=0.00100000 Y=0.50100000 Z=0.83400000 -5: X=0.50000000 Y=0.49900000 Z=0.83266667 -5: X=0.49900000 Y=0.50000000 Z=0.16733333 -5: X=0.50000000 Y=0.99900000 Z=0.50066667 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.32200000 Y=0.66100000 Z=0.08733000 MULT= 6 ISPLIT= 8 -6: X=0.33900000 Y=0.66100000 Z=0.42066333 -6: X=0.66100000 Y=0.32200000 Z=0.91267000 -6: X=0.33900000 Y=0.67800000 Z=0.75399667 -6: X=0.67800000 Y=0.33900000 Z=0.24600333 -6: X=0.66100000 Y=0.33900000 Z=0.57933667 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33800000 Y=0.17800000 Z=0.42600000 MULT= 6 ISPLIT= 8 -7: X=0.82200000 Y=0.16000000 Z=0.75933333 -7: X=0.17800000 Y=0.33800000 Z=0.57400000 -7: X=0.84000000 Y=0.66200000 Z=0.09266667 -7: X=0.66200000 Y=0.84000000 Z=0.90733333 -7: X=0.16000000 Y=0.82200000 Z=0.24066667 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16200000 Y=0.33800000 Z=0.24700000 MULT= 6 ISPLIT= 8 -8: X=0.66200000 Y=0.82400000 Z=0.58033333 -8: X=0.33800000 Y=0.16200000 Z=0.75300000 -8: X=0.17600000 Y=0.83800000 Z=0.91366667 -8: X=0.83800000 Y=0.17600000 Z=0.08633333 -8: X=0.82400000 Y=0.66200000 Z=0.41966667 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.49600000 Y=0.00000000 Z=0.83333333 MULT= 3 ISPLIT= 8 -9: X=0.00000000 Y=0.49600000 Z=0.16666666 -9: X=0.50400000 Y=0.50400000 Z=0.50000000 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.19300000 Y=0.30900000 Z=0.07900000 MULT= 6 ISPLIT= 8 -10: X=0.69100000 Y=0.88400000 Z=0.41233333 -10: X=0.30900000 Y=0.19300000 Z=0.92100000 -10: X=0.11600000 Y=0.80700000 Z=0.74566667 -10: X=0.80700000 Y=0.11600000 Z=0.25433333 -10: X=0.88400000 Y=0.69100000 Z=0.58766667 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.61200000 Y=0.30700000 Z=0.07800000 MULT= 6 ISPLIT= 8 -11: X=0.69300000 Y=0.30500000 Z=0.41133333 -11: X=0.30700000 Y=0.61200000 Z=0.92200000 -11: X=0.69500000 Y=0.38800000 Z=0.74466667 -11: X=0.38800000 Y=0.69500000 Z=0.25533333 -11: X=0.30500000 Y=0.69300000 Z=0.58866667 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.33900000 Y=0.17000000 Z=0.24100000 MULT= 6 ISPLIT= 8 -12: X=0.83000000 Y=0.16900000 Z=0.57433333 -12: X=0.17000000 Y=0.33900000 Z=0.75900000 -12: X=0.83100000 Y=0.66100000 Z=0.90766667 -12: X=0.66100000 Y=0.83100000 Z=0.09233333 -12: X=0.16900000 Y=0.83000000 Z=0.42566667 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.11800000 Y=0.31100000 Z=0.41100000 MULT= 6 ISPLIT= 8 -13: X=0.68900000 Y=0.80700000 Z=0.74433333 -13: X=0.31100000 Y=0.11800000 Z=0.58900000 -13: X=0.19300000 Y=0.88200000 Z=0.07766667 -13: X=0.88200000 Y=0.19300000 Z=0.92233333 -13: X=0.80700000 Y=0.68900000 Z=0.25566667 Pb NPT= 781 R0=.000005000 RMT= 2.50000 Z: 82.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000