P LATTICE,NONEQUIV.ATOMS 19 31 Pmn21 MODE OF CALC=RELA unit=bohr 38.050959 13.215611 26.531377 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.06219000 Z=0.67898000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.93781000 Z=0.17898000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 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=0.25786000 Z=0.53157000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.74214000 Z=0.03157000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.43419000 Y=0.07163000 Z=0.04052000 MULT= 4 ISPLIT= 8 -3: X=0.06581000 Y=0.92837000 Z=0.54052000 -3: X=0.56581000 Y=0.07163000 Z=0.04052000 -3: X=0.93419000 Y=0.92837000 Z=0.54052000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.03020000 Z=0.38708000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.96980000 Z=0.88708000 Zn NPT= 781 R0=.000050000 RMT= 2.48 Z: 30.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.23095000 Z=0.22741000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.76905000 Z=0.72741000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 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=0.83921000 Z=0.22717000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.16079000 Z=0.72717000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.06454000 Y=0.03444000 Z=0.10535000 MULT= 4 ISPLIT= 8 -7: X=0.43546000 Y=0.96556000 Z=0.60535000 -7: X=0.93546000 Y=0.03444000 Z=0.10535000 -7: X=0.56454000 Y=0.96556000 Z=0.60535000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.36058000 Y=0.51599000 Z=0.37315000 MULT= 4 ISPLIT= 8 -8: X=0.13942000 Y=0.48401000 Z=0.87315000 -8: X=0.63942000 Y=0.51599000 Z=0.37315000 -8: X=0.86058000 Y=0.48401000 Z=0.87315000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25593000 Y=0.35412000 Z=0.43960000 MULT= 4 ISPLIT= 8 -9: X=0.24407000 Y=0.64588000 Z=0.93960000 -9: X=0.74407000 Y=0.35412000 Z=0.43960000 -9: X=0.75593000 Y=0.64588000 Z=0.93960000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.24699000 Y=0.65134000 Z=0.33115000 MULT= 4 ISPLIT= 8 -10: X=0.25301000 Y=0.34866000 Z=0.83115000 -10: X=0.75301000 Y=0.65134000 Z=0.33115000 -10: X=0.74699000 Y=0.34866000 Z=0.83115000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.28302000 Y=0.33078000 Z=0.26206000 MULT= 4 ISPLIT= 8 -11: X=0.21698000 Y=0.66922000 Z=0.76206000 -11: X=0.71698000 Y=0.33078000 Z=0.26206000 -11: X=0.78302000 Y=0.66922000 Z=0.76206000 Ge NPT= 781 R0=.000050000 RMT= 2.33 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.09052000 Y=0.54184000 Z=0.39192000 MULT= 4 ISPLIT= 8 -12: X=0.40948000 Y=0.45816000 Z=0.89192000 -12: X=0.90948000 Y=0.54184000 Z=0.39192000 -12: X=0.59052000 Y=0.45816000 Z=0.89192000 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 -13: X=0.14494000 Y=0.57019000 Z=0.13296000 MULT= 4 ISPLIT= 8 -13: X=0.35506000 Y=0.42981000 Z=0.63296000 -13: X=0.85506000 Y=0.57019000 Z=0.13296000 -13: X=0.64494000 Y=0.42981000 Z=0.63296000 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 -14: X=0.15504000 Y=0.30679000 Z=0.63614000 MULT= 4 ISPLIT= 8 -14: X=0.34496000 Y=0.69321000 Z=0.13614000 -14: X=0.84496000 Y=0.30679000 Z=0.63614000 -14: X=0.65504000 Y=0.69321000 Z=0.13614000 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 -15: X=0.15678000 Y=0.04764000 Z=0.31313000 MULT= 4 ISPLIT= 8 -15: X=0.34322000 Y=0.95236000 Z=0.81313000 -15: X=0.84322000 Y=0.04764000 Z=0.31313000 -15: X=0.65678000 Y=0.95236000 Z=0.81313000 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 -16: X=0.24966000 Y=0.14689000 Z=0.04376000 MULT= 4 ISPLIT= 8 -16: X=0.25034000 Y=0.85311000 Z=0.54376000 -16: X=0.75034000 Y=0.14689000 Z=0.04376000 -16: X=0.74966000 Y=0.85311000 Z=0.54376000 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 -17: X=0.38387000 Y=0.01483000 Z=0.36701000 MULT= 4 ISPLIT= 8 -17: X=0.11613000 Y=0.98517000 Z=0.86701000 -17: X=0.61613000 Y=0.01483000 Z=0.36701000 -17: X=0.88387000 Y=0.98517000 Z=0.86701000 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 -18: X=0.00000000 Y=0.45496000 Z=0.00000000 MULT= 2 ISPLIT= 8 -18: X=0.50000000 Y=0.54504000 Z=0.50000000 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 -19: X=0.00000000 Y=0.58750000 Z=0.71603000 MULT= 2 ISPLIT= 8 -19: X=0.50000000 Y=0.41250000 Z=0.21603000 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