P LATTICE,NONEQUIV.ATOMS 17 31 Pmn21 MODE OF CALC=RELA unit=bohr 14.435618 33.002177 8.269442 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.36260000 Z=0.10735000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.63740000 Z=0.60735000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.85304000 Z=0.67704000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.14696000 Z=0.17704000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.18860000 Y=0.54184000 Z=0.12650000 MULT= 4 ISPLIT= 8 -3: X=0.31140000 Y=0.45816000 Z=0.62650000 -3: X=0.81140000 Y=0.54184000 Z=0.12650000 -3: X=0.68860000 Y=0.45816000 Z=0.62650000 Be NPT= 781 R0=.000100000 RMT= 1.37 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17600000 Y=0.03729000 Z=0.77170000 MULT= 4 ISPLIT= 8 -4: X=0.32400000 Y=0.96271000 Z=0.27170000 -4: X=0.82400000 Y=0.03729000 Z=0.77170000 -4: X=0.67600000 Y=0.96271000 Z=0.27170000 Be NPT= 781 R0=.000100000 RMT= 1.37 Z: 4.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.51993000 Z=0.62360000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.48007000 Z=0.12360000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00906000 Z=0.26560000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.99094000 Z=0.76560000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.16030000 Y=0.68439000 Z=0.04550000 MULT= 4 ISPLIT= 8 -7: X=0.33970000 Y=0.31561000 Z=0.54550000 -7: X=0.83970000 Y=0.68439000 Z=0.04550000 -7: X=0.66030000 Y=0.31561000 Z=0.54550000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16530000 Y=0.19308000 Z=0.67220000 MULT= 4 ISPLIT= 8 -8: X=0.33470000 Y=0.80692000 Z=0.17220000 -8: X=0.83470000 Y=0.19308000 Z=0.67220000 -8: X=0.66530000 Y=0.80692000 Z=0.17220000 B NPT= 781 R0=.000100000 RMT= 1.14 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.52718000 Z=0.31140000 MULT= 2 ISPLIT= 8 -9: X=0.50000000 Y=0.47282000 Z=0.81140000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.34267000 Y=0.48664000 Z=0.27550000 MULT= 4 ISPLIT= 8 -10: X=0.15733000 Y=0.51336000 Z=0.77550000 -10: X=0.65733000 Y=0.48664000 Z=0.27550000 -10: X=0.84267000 Y=0.51336000 Z=0.77550000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.00000000 Y=0.00884000 Z=0.95180000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.99116000 Z=0.45180000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.15529000 Y=0.00730000 Z=0.41960000 MULT= 4 ISPLIT= 8 -12: X=0.34471000 Y=0.99270000 Z=0.91960000 -12: X=0.84471000 Y=0.00730000 Z=0.41960000 -12: X=0.65529000 Y=0.99270000 Z=0.91960000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.26233000 Y=0.62808000 Z=0.13790000 MULT= 4 ISPLIT= 8 -13: X=0.23767000 Y=0.37192000 Z=0.63790000 -13: X=0.73767000 Y=0.62808000 Z=0.13790000 -13: X=0.76233000 Y=0.37192000 Z=0.63790000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.00000000 Y=0.66921000 Z=0.90560000 MULT= 2 ISPLIT= 8 -14: X=0.50000000 Y=0.33079000 Z=0.40560000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -15: X=0.30260000 Y=0.23886000 Z=0.57150000 MULT= 4 ISPLIT= 8 -15: X=0.19740000 Y=0.76114000 Z=0.07150000 -15: X=0.69740000 Y=0.23886000 Z=0.57150000 -15: X=0.80260000 Y=0.76114000 Z=0.07150000 O NPT= 781 R0=.000100000 RMT= 1.32 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=0.00000000 Y=0.22444000 Z=0.63030000 MULT= 2 ISPLIT= 8 -16: X=0.50000000 Y=0.77556000 Z=0.13030000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -17: X=0.20627000 Y=0.12622000 Z=0.78600000 MULT= 4 ISPLIT= 8 -17: X=0.29373000 Y=0.87378000 Z=0.28600000 -17: X=0.79373000 Y=0.12622000 Z=0.78600000 -17: X=0.70627000 Y=0.87378000 Z=0.28600000 O NPT= 781 R0=.000100000 RMT= 1.32 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000