P LATTICE,NONEQUIV.ATOMS 16 33 Pna21 MODE OF CALC=RELA unit=bohr 23.813006 11.914912 18.903119 90.000000 90.000000 90.000000 ATOM -1: X=0.37080000 Y=0.49811000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.62920000 Y=0.50189000 Z=0.50000000 -1: X=0.12920000 Y=0.99811000 Z=0.50000000 -1: X=0.87080000 Y=0.00189000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 1.76 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 -2: X=0.24882000 Y=0.25364000 Z=0.25103000 MULT= 4 ISPLIT= 8 -2: X=0.75118000 Y=0.74636000 Z=0.75103000 -2: X=0.25118000 Y=0.75364000 Z=0.75103000 -2: X=0.74882000 Y=0.24636000 Z=0.25103000 Ge NPT= 781 R0=.000050000 RMT= 1.76 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 -3: X=0.00201000 Y=0.16838000 Z=0.25053000 MULT= 4 ISPLIT= 8 -3: X=0.99799000 Y=0.83162000 Z=0.75053000 -3: X=0.49799000 Y=0.66838000 Z=0.75053000 -3: X=0.50201000 Y=0.33162000 Z=0.25053000 P NPT= 781 R0=.000100000 RMT= 1.32 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.32098000 Y=0.00352000 Z=0.00233000 MULT= 4 ISPLIT= 8 -4: X=0.67902000 Y=0.99648000 Z=0.50233000 -4: X=0.17902000 Y=0.50352000 Z=0.50233000 -4: X=0.82098000 Y=0.49648000 Z=0.00233000 P NPT= 781 R0=.000100000 RMT= 1.32 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.11760000 Y=0.28090000 Z=0.82050000 MULT= 4 ISPLIT= 8 -5: X=0.88240000 Y=0.71910000 Z=0.32050000 -5: X=0.38240000 Y=0.78090000 Z=0.32050000 -5: X=0.61760000 Y=0.21910000 Z=0.82050000 K NPT= 781 R0=.000050000 RMT= 2.46 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=0.10900000 Y=0.69200000 Z=0.07290000 MULT= 4 ISPLIT= 8 -6: X=0.89100000 Y=0.30800000 Z=0.57290000 -6: X=0.39100000 Y=0.19200000 Z=0.57290000 -6: X=0.60900000 Y=0.80800000 Z=0.07290000 K NPT= 781 R0=.000050000 RMT= 2.46 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=0.48500000 Y=0.48140000 Z=0.13120000 MULT= 4 ISPLIT= 8 -7: X=0.51500000 Y=0.51860000 Z=0.63120000 -7: X=0.01500000 Y=0.98140000 Z=0.63120000 -7: X=0.98500000 Y=0.01860000 Z=0.13120000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.01700000 Y=0.02640000 Z=0.37550000 MULT= 4 ISPLIT= 8 -8: X=0.98300000 Y=0.97360000 Z=0.87550000 -8: X=0.48300000 Y=0.52640000 Z=0.87550000 -8: X=0.51700000 Y=0.47360000 Z=0.37550000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.40410000 Y=0.19290000 Z=0.27460000 MULT= 4 ISPLIT= 8 -9: X=0.59590000 Y=0.80710000 Z=0.77460000 -9: X=0.09590000 Y=0.69290000 Z=0.77460000 -9: X=0.90410000 Y=0.30710000 Z=0.27460000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.09350000 Y=0.31210000 Z=0.22720000 MULT= 4 ISPLIT= 8 -10: X=0.90650000 Y=0.68790000 Z=0.72720000 -10: X=0.40650000 Y=0.81210000 Z=0.72720000 -10: X=0.59350000 Y=0.18790000 Z=0.22720000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.22870000 Y=0.04740000 Z=0.37640000 MULT= 4 ISPLIT= 8 -11: X=0.77130000 Y=0.95260000 Z=0.87640000 -11: X=0.27130000 Y=0.54740000 Z=0.87640000 -11: X=0.72870000 Y=0.45260000 Z=0.37640000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.27660000 Y=0.46520000 Z=0.13400000 MULT= 4 ISPLIT= 8 -12: X=0.72340000 Y=0.53480000 Z=0.63400000 -12: X=0.22340000 Y=0.96520000 Z=0.63400000 -12: X=0.77660000 Y=0.03480000 Z=0.13400000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.10880000 Y=0.31150000 Z=0.53350000 MULT= 4 ISPLIT= 8 -13: X=0.89120000 Y=0.68850000 Z=0.03350000 -13: X=0.39120000 Y=0.81150000 Z=0.03350000 -13: X=0.60880000 Y=0.18850000 Z=0.53350000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.10930000 Y=0.69620000 Z=0.46990000 MULT= 4 ISPLIT= 8 -14: X=0.89070000 Y=0.30380000 Z=0.96990000 -14: X=0.39070000 Y=0.19620000 Z=0.96990000 -14: X=0.60930000 Y=0.80380000 Z=0.46990000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.24630000 Y=0.04290000 Z=0.12140000 MULT= 4 ISPLIT= 8 -15: X=0.75370000 Y=0.95710000 Z=0.62140000 -15: X=0.25370000 Y=0.54290000 Z=0.62140000 -15: X=0.74630000 Y=0.45710000 Z=0.12140000 O NPT= 781 R0=.000100000 RMT= 1.46 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=0.25620000 Y=0.45990000 Z=0.38700000 MULT= 4 ISPLIT= 8 -16: X=0.74380000 Y=0.54010000 Z=0.88700000 -16: X=0.24380000 Y=0.95990000 Z=0.88700000 -16: X=0.75620000 Y=0.04010000 Z=0.38700000 O NPT= 781 R0=.000100000 RMT= 1.46 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000