P LATTICE,NONEQUIV.ATOMS 23 33 Pna21 MODE OF CALC=RELA unit=bohr 27.291425 9.992872 26.870016 90.000000 90.000000 90.000000 ATOM -1: X=0.17020000 Y=0.67500000 Z=0.12300000 MULT= 4 ISPLIT= 8 -1: X=0.82980000 Y=0.32500000 Z=0.62300000 -1: X=0.32980000 Y=0.17500000 Z=0.62300000 -1: X=0.67020000 Y=0.82500000 Z=0.12300000 Na NPT= 781 R0=.000100000 RMT= 2.10 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 -2: X=0.42220000 Y=0.17760000 Z=0.41390000 MULT= 4 ISPLIT= 8 -2: X=0.57780000 Y=0.82240000 Z=0.91390000 -2: X=0.07780000 Y=0.67760000 Z=0.91390000 -2: X=0.92220000 Y=0.32240000 Z=0.41390000 Na NPT= 781 R0=.000100000 RMT= 2.10 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 -3: X=0.05170000 Y=0.19270000 Z=0.21190000 MULT= 4 ISPLIT= 8 -3: X=0.94830000 Y=0.80730000 Z=0.71190000 -3: X=0.44830000 Y=0.69270000 Z=0.71190000 -3: X=0.55170000 Y=0.30730000 Z=0.21190000 Na NPT= 781 R0=.000100000 RMT= 2.10 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 -4: X=0.30270000 Y=0.78190000 Z=0.33530000 MULT= 4 ISPLIT= 8 -4: X=0.69730000 Y=0.21810000 Z=0.83530000 -4: X=0.19730000 Y=0.28190000 Z=0.83530000 -4: X=0.80270000 Y=0.71810000 Z=0.33530000 Na NPT= 781 R0=.000100000 RMT= 2.10 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 -5: X=0.16930000 Y=0.18910000 Z=0.42120000 MULT= 4 ISPLIT= 8 -5: X=0.83070000 Y=0.81090000 Z=0.92120000 -5: X=0.33070000 Y=0.68910000 Z=0.92120000 -5: X=0.66930000 Y=0.31090000 Z=0.42120000 Sc NPT= 781 R0=.000050000 RMT= 1.98 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.07920000 Y=0.34940000 Z=0.62680000 MULT= 4 ISPLIT= 8 -6: X=0.92080000 Y=0.65060000 Z=0.12680000 -6: X=0.42080000 Y=0.84940000 Z=0.12680000 -6: X=0.57920000 Y=0.15060000 Z=0.62680000 Sc NPT= 781 R0=.000050000 RMT= 1.98 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02590000 Y=0.14880000 Z=0.00020000 MULT= 4 ISPLIT= 8 -7: X=0.97410000 Y=0.85120000 Z=0.50020000 -7: X=0.47410000 Y=0.64880000 Z=0.50020000 -7: X=0.52590000 Y=0.35120000 Z=0.00020000 Si NPT= 781 R0=.000100000 RMT= 1.38 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 -8: X=0.30610000 Y=0.32680000 Z=0.22840000 MULT= 4 ISPLIT= 8 -8: X=0.69390000 Y=0.67320000 Z=0.72840000 -8: X=0.19390000 Y=0.82680000 Z=0.72840000 -8: X=0.80610000 Y=0.17320000 Z=0.22840000 Si NPT= 781 R0=.000100000 RMT= 1.38 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 -9: X=0.05910000 Y=0.70040000 Z=0.31950000 MULT= 4 ISPLIT= 8 -9: X=0.94090000 Y=0.29960000 Z=0.81950000 -9: X=0.44090000 Y=0.20040000 Z=0.81950000 -9: X=0.55910000 Y=0.79960000 Z=0.31950000 Si NPT= 781 R0=.000100000 RMT= 1.38 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 -10: X=0.22590000 Y=0.17320000 Z=0.04610000 MULT= 4 ISPLIT= 8 -10: X=0.77410000 Y=0.82680000 Z=0.54610000 -10: X=0.27410000 Y=0.67320000 Z=0.54610000 -10: X=0.72590000 Y=0.32680000 Z=0.04610000 Si NPT= 781 R0=.000100000 RMT= 1.38 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 -11: X=0.12580000 Y=0.01870000 Z=0.02410000 MULT= 4 ISPLIT= 8 -11: X=0.87420000 Y=0.98130000 Z=0.52410000 -11: X=0.37420000 Y=0.51870000 Z=0.52410000 -11: X=0.62580000 Y=0.48130000 Z=0.02410000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.19190000 Y=0.46450000 Z=0.53070000 MULT= 4 ISPLIT= 8 -12: X=0.80810000 Y=0.53550000 Z=0.03070000 -12: X=0.30810000 Y=0.96450000 Z=0.03070000 -12: X=0.69190000 Y=0.03550000 Z=0.53070000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.21840000 Y=0.22820000 Z=0.15980000 MULT= 4 ISPLIT= 8 -13: X=0.78160000 Y=0.77180000 Z=0.65980000 -13: X=0.28160000 Y=0.72820000 Z=0.65980000 -13: X=0.71840000 Y=0.27180000 Z=0.15980000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.77070000 Y=0.56640000 Z=0.48970000 MULT= 4 ISPLIT= 8 -14: X=0.22930000 Y=0.43360000 Z=0.98970000 -14: X=0.72930000 Y=0.06640000 Z=0.98970000 -14: X=0.27070000 Y=0.93360000 Z=0.48970000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.39270000 Y=0.13570000 Z=0.21650000 MULT= 4 ISPLIT= 8 -15: X=0.60730000 Y=0.86430000 Z=0.71650000 -15: X=0.10730000 Y=0.63570000 Z=0.71650000 -15: X=0.89270000 Y=0.36430000 Z=0.21650000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.27480000 Y=0.31890000 Z=0.33560000 MULT= 4 ISPLIT= 8 -16: X=0.72520000 Y=0.68110000 Z=0.83560000 -16: X=0.22520000 Y=0.81890000 Z=0.83560000 -16: X=0.77480000 Y=0.18110000 Z=0.33560000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -17: X=0.32570000 Y=0.61100000 Z=0.19350000 MULT= 4 ISPLIT= 8 -17: X=0.67430000 Y=0.38900000 Z=0.69350000 -17: X=0.17430000 Y=0.11100000 Z=0.69350000 -17: X=0.82570000 Y=0.88900000 Z=0.19350000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -18: X=0.03190000 Y=0.20740000 Z=0.88680000 MULT= 4 ISPLIT= 8 -18: X=0.96810000 Y=0.79260000 Z=0.38680000 -18: X=0.46810000 Y=0.70740000 Z=0.38680000 -18: X=0.53190000 Y=0.29260000 Z=0.88680000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -19: X=0.05390000 Y=0.07360000 Z=0.51630000 MULT= 4 ISPLIT= 8 -19: X=0.94610000 Y=0.92640000 Z=0.01630000 -19: X=0.44610000 Y=0.57360000 Z=0.01630000 -19: X=0.55390000 Y=0.42640000 Z=0.51630000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -20: X=0.01460000 Y=0.40480000 Z=0.05760000 MULT= 4 ISPLIT= 8 -20: X=0.98540000 Y=0.59520000 Z=0.55760000 -20: X=0.48540000 Y=0.90480000 Z=0.55760000 -20: X=0.51460000 Y=0.09520000 Z=0.05760000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -21: X=0.64570000 Y=0.61620000 Z=0.34060000 MULT= 4 ISPLIT= 8 -21: X=0.35430000 Y=0.38380000 Z=0.84060000 -21: X=0.85430000 Y=0.11620000 Z=0.84060000 -21: X=0.14570000 Y=0.88380000 Z=0.34060000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -22: X=0.07510000 Y=0.40910000 Z=0.34740000 MULT= 4 ISPLIT= 8 -22: X=0.92490000 Y=0.59090000 Z=0.84740000 -22: X=0.42490000 Y=0.90910000 Z=0.84740000 -22: X=0.57510000 Y=0.09090000 Z=0.34740000 O NPT= 781 R0=.000100000 RMT= 1.60 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 -23: X=0.03170000 Y=0.74540000 Z=0.21120000 MULT= 4 ISPLIT= 8 -23: X=0.96830000 Y=0.25460000 Z=0.71120000 -23: X=0.46830000 Y=0.24540000 Z=0.71120000 -23: X=0.53170000 Y=0.75460000 Z=0.21120000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000