P LATTICE,NONEQUIV.ATOMS 16 33 Pna21 MODE OF CALC=RELA unit=bohr 24.575888 12.235599 20.057553 90.000000 90.000000 90.000000 ATOM -1: X=0.11881000 Y=0.00020000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.88119000 Y=0.99980000 Z=0.50000000 -1: X=0.38119000 Y=0.50020000 Z=0.50000000 -1: X=0.61881000 Y=0.49980000 Z=0.00000000 Sb NPT= 781 R0=.000010000 RMT= 1.96 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24768000 Y=0.25260000 Z=0.25120000 MULT= 4 ISPLIT= 8 -2: X=0.75232000 Y=0.74740000 Z=0.75120000 -2: X=0.25232000 Y=0.75260000 Z=0.75120000 -2: X=0.74768000 Y=0.24740000 Z=0.25120000 Sb NPT= 781 R0=.000010000 RMT= 1.96 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.49980000 Y=0.32710000 Z=0.25120000 MULT= 4 ISPLIT= 8 -3: X=0.50020000 Y=0.67290000 Z=0.75120000 -3: X=0.00020000 Y=0.82710000 Z=0.75120000 -3: X=0.99980000 Y=0.17290000 Z=0.25120000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.18150000 Y=0.50390000 Z=0.00060000 MULT= 4 ISPLIT= 8 -4: X=0.81850000 Y=0.49610000 Z=0.50060000 -4: X=0.31850000 Y=0.00390000 Z=0.50060000 -4: X=0.68150000 Y=0.99610000 Z=0.00060000 Si NPT= 781 R0=.000100000 RMT= 1.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11840000 Y=0.27660000 Z=0.68930000 MULT= 4 ISPLIT= 8 -5: X=0.88160000 Y=0.72340000 Z=0.18930000 -5: X=0.38160000 Y=0.77660000 Z=0.18930000 -5: X=0.61840000 Y=0.22340000 Z=0.68930000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10730000 Y=0.69620000 Z=0.43440000 MULT= 4 ISPLIT= 8 -6: X=0.89270000 Y=0.30380000 Z=0.93440000 -6: X=0.39270000 Y=0.19620000 Z=0.93440000 -6: X=0.60730000 Y=0.80380000 Z=0.43440000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.48460000 Y=0.49100000 Z=0.36560000 MULT= 4 ISPLIT= 8 -7: X=0.51540000 Y=0.50900000 Z=0.86560000 -7: X=0.01540000 Y=0.99100000 Z=0.86560000 -7: X=0.98460000 Y=0.00900000 Z=0.36560000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.00820000 Y=0.03390000 Z=0.12350000 MULT= 4 ISPLIT= 8 -8: X=0.99180000 Y=0.96610000 Z=0.62350000 -8: X=0.49180000 Y=0.53390000 Z=0.62350000 -8: X=0.50820000 Y=0.46610000 Z=0.12350000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.39660000 Y=0.18340000 Z=0.23230000 MULT= 4 ISPLIT= 8 -9: X=0.60340000 Y=0.81660000 Z=0.73230000 -9: X=0.10340000 Y=0.68340000 Z=0.73230000 -9: X=0.89660000 Y=0.31660000 Z=0.23230000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.09930000 Y=0.30600000 Z=0.26820000 MULT= 4 ISPLIT= 8 -10: X=0.90070000 Y=0.69400000 Z=0.76820000 -10: X=0.40070000 Y=0.80600000 Z=0.76820000 -10: X=0.59930000 Y=0.19400000 Z=0.26820000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.38880000 Y=0.80300000 Z=0.46860000 MULT= 4 ISPLIT= 8 -11: X=0.61120000 Y=0.19700000 Z=0.96860000 -11: X=0.11120000 Y=0.30300000 Z=0.96860000 -11: X=0.88880000 Y=0.69700000 Z=0.46860000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.39230000 Y=0.19790000 Z=0.52770000 MULT= 4 ISPLIT= 8 -12: X=0.60770000 Y=0.80210000 Z=0.02770000 -12: X=0.10770000 Y=0.69790000 Z=0.02770000 -12: X=0.89230000 Y=0.30210000 Z=0.52770000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.24420000 Y=0.03800000 Z=0.38120000 MULT= 4 ISPLIT= 8 -13: X=0.75580000 Y=0.96200000 Z=0.88120000 -13: X=0.25580000 Y=0.53800000 Z=0.88120000 -13: X=0.74420000 Y=0.46200000 Z=0.38120000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.26260000 Y=0.45200000 Z=0.11510000 MULT= 4 ISPLIT= 8 -14: X=0.73740000 Y=0.54800000 Z=0.61510000 -14: X=0.23740000 Y=0.95200000 Z=0.61510000 -14: X=0.76260000 Y=0.04800000 Z=0.11510000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.27710000 Y=0.48000000 Z=0.36780000 MULT= 4 ISPLIT= 8 -15: X=0.72290000 Y=0.52000000 Z=0.86780000 -15: X=0.22290000 Y=0.98000000 Z=0.86780000 -15: X=0.77710000 Y=0.02000000 Z=0.36780000 O NPT= 781 R0=.000100000 RMT= 1.58 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=0.22860000 Y=0.03900000 Z=0.12230000 MULT= 4 ISPLIT= 8 -16: X=0.77140000 Y=0.96100000 Z=0.62230000 -16: X=0.27140000 Y=0.53900000 Z=0.62230000 -16: X=0.72860000 Y=0.46100000 Z=0.12230000 O NPT= 781 R0=.000100000 RMT= 1.58 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000