P LATTICE,NONEQUIV.ATOMS 19 31 Pmn21 MODE OF CALC=RELA unit=bohr 39.441986 13.625492 27.294070 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.05431000 Z=0.66990000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.94569000 Z=0.16990000 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=0.24486000 Z=0.52700000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.75514000 Z=0.02700000 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=0.43643000 Y=0.07395000 Z=0.03531000 MULT= 4 ISPLIT= 8 -3: X=0.06357000 Y=0.92605000 Z=0.53531000 -3: X=0.56357000 Y=0.07395000 Z=0.03531000 -3: X=0.93643000 Y=0.92605000 Z=0.53531000 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=0.02659000 Z=0.38504000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.97341000 Z=0.88504000 Zn NPT= 781 R0=.000050000 RMT= 2.49 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=0.22178000 Z=0.22865000 MULT= 2 ISPLIT= 8 -5: X=0.50000000 Y=0.77822000 Z=0.72865000 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=0.84404000 Z=0.22779000 MULT= 2 ISPLIT= 8 -6: X=0.50000000 Y=0.15596000 Z=0.72779000 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=0.06232000 Y=0.03359000 Z=0.10929000 MULT= 4 ISPLIT= 8 -7: X=0.43768000 Y=0.96641000 Z=0.60929000 -7: X=0.93768000 Y=0.03359000 Z=0.10929000 -7: X=0.56232000 Y=0.96641000 Z=0.60929000 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=0.35929000 Y=0.51547000 Z=0.37337000 MULT= 4 ISPLIT= 8 -8: X=0.14071000 Y=0.48453000 Z=0.87337000 -8: X=0.64071000 Y=0.51547000 Z=0.37337000 -8: X=0.85929000 Y=0.48453000 Z=0.87337000 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=0.25902000 Y=0.35460000 Z=0.43826000 MULT= 4 ISPLIT= 8 -9: X=0.24098000 Y=0.64540000 Z=0.93826000 -9: X=0.74098000 Y=0.35460000 Z=0.43826000 -9: X=0.75902000 Y=0.64540000 Z=0.93826000 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=0.24891000 Y=0.64176000 Z=0.33261000 MULT= 4 ISPLIT= 8 -10: X=0.25109000 Y=0.35824000 Z=0.83261000 -10: X=0.75109000 Y=0.64176000 Z=0.33261000 -10: X=0.74891000 Y=0.35824000 Z=0.83261000 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=0.28496000 Y=0.33265000 Z=0.26539000 MULT= 4 ISPLIT= 8 -11: X=0.21504000 Y=0.66735000 Z=0.76539000 -11: X=0.71504000 Y=0.33265000 Z=0.26539000 -11: X=0.78496000 Y=0.66735000 Z=0.76539000 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=0.09031000 Y=0.53700000 Z=0.38944000 MULT= 4 ISPLIT= 8 -12: X=0.40969000 Y=0.46300000 Z=0.88944000 -12: X=0.90969000 Y=0.53700000 Z=0.38944000 -12: X=0.59031000 Y=0.46300000 Z=0.88944000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.14447000 Y=0.56623000 Z=0.13485000 MULT= 4 ISPLIT= 8 -13: X=0.35553000 Y=0.43377000 Z=0.63485000 -13: X=0.85553000 Y=0.56623000 Z=0.13485000 -13: X=0.64447000 Y=0.43377000 Z=0.63485000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.15484000 Y=0.30249000 Z=0.63557000 MULT= 4 ISPLIT= 8 -14: X=0.34516000 Y=0.69751000 Z=0.13557000 -14: X=0.84516000 Y=0.30249000 Z=0.63557000 -14: X=0.65484000 Y=0.69751000 Z=0.13557000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.15785000 Y=0.04425000 Z=0.31527000 MULT= 4 ISPLIT= 8 -15: X=0.34215000 Y=0.95575000 Z=0.81527000 -15: X=0.84215000 Y=0.04425000 Z=0.31527000 -15: X=0.65785000 Y=0.95575000 Z=0.81527000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.24817000 Y=0.14521000 Z=0.04448000 MULT= 4 ISPLIT= 8 -16: X=0.25183000 Y=0.85479000 Z=0.54448000 -16: X=0.75183000 Y=0.14521000 Z=0.04448000 -16: X=0.74817000 Y=0.85479000 Z=0.54448000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.38721000 Y=0.01368000 Z=0.36779000 MULT= 4 ISPLIT= 8 -17: X=0.11279000 Y=0.98632000 Z=0.86779000 -17: X=0.61279000 Y=0.01368000 Z=0.36779000 -17: X=0.88721000 Y=0.98632000 Z=0.86779000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.46651000 Z=0.00466000 MULT= 2 ISPLIT= 8 -18: X=0.50000000 Y=0.53349000 Z=0.50466000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 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=0.58060000 Z=0.71393000 MULT= 2 ISPLIT= 8 -19: X=0.50000000 Y=0.41940000 Z=0.21393000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000