P LATTICE,NONEQUIV.ATOMS 11 62 Pnma MODE OF CALC=RELA unit=bohr 16.536993 11.463079 28.591556 90.000000 90.000000 90.000000 ATOM -1: X=0.49203000 Y=0.00486000 Z=0.14629000 MULT= 8 ISPLIT= 8 -1: X=0.50797000 Y=0.99514000 Z=0.85371000 -1: X=0.99203000 Y=0.00486000 Z=0.35371000 -1: X=0.00797000 Y=0.99514000 Z=0.64629000 -1: X=0.00797000 Y=0.50486000 Z=0.64629000 -1: X=0.99203000 Y=0.49514000 Z=0.35371000 -1: X=0.50797000 Y=0.50486000 Z=0.85371000 -1: X=0.49203000 Y=0.49514000 Z=0.14629000 Ga NPT= 781 R0=.000050000 RMT= 1.90 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.17033000 Y=0.25000000 Z=0.16542000 MULT= 4 ISPLIT= 8 -2: X=0.82967000 Y=0.75000000 Z=0.83458000 -2: X=0.67033000 Y=0.25000000 Z=0.33458000 -2: X=0.32967000 Y=0.75000000 Z=0.66542000 Mo NPT= 781 R0=.000010000 RMT= 1.69 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25698000 Y=0.25000000 Z=0.49052000 MULT= 4 ISPLIT= 8 -3: X=0.74302000 Y=0.75000000 Z=0.50948000 -3: X=0.75698000 Y=0.25000000 Z=0.00948000 -3: X=0.24302000 Y=0.75000000 Z=0.99052000 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.18685000 Y=0.25000000 Z=0.81462000 MULT= 4 ISPLIT= 8 -4: X=0.81315000 Y=0.75000000 Z=0.18538000 -4: X=0.68685000 Y=0.25000000 Z=0.68538000 -4: X=0.31315000 Y=0.75000000 Z=0.31462000 Te NPT= 781 R0=.000010000 RMT= 1.88 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.17442000 Y=0.01720000 Z=0.42546000 MULT= 8 ISPLIT= 8 -5: X=0.82558000 Y=0.98280000 Z=0.57454000 -5: X=0.67442000 Y=0.01720000 Z=0.07454000 -5: X=0.32558000 Y=0.98280000 Z=0.92546000 -5: X=0.32558000 Y=0.51720000 Z=0.92546000 -5: X=0.67442000 Y=0.48280000 Z=0.07454000 -5: X=0.82558000 Y=0.51720000 Z=0.57454000 -5: X=0.17442000 Y=0.48280000 Z=0.42546000 O NPT= 781 R0=.000100000 RMT= 1.53 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 -6: X=0.10150000 Y=0.25000000 Z=0.57688000 MULT= 4 ISPLIT= 8 -6: X=0.89850000 Y=0.75000000 Z=0.42312000 -6: X=0.60150000 Y=0.25000000 Z=0.92312000 -6: X=0.39850000 Y=0.75000000 Z=0.07688000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.40460000 Y=0.25000000 Z=0.79744000 MULT= 4 ISPLIT= 8 -7: X=0.59540000 Y=0.75000000 Z=0.20256000 -7: X=0.90460000 Y=0.25000000 Z=0.70256000 -7: X=0.09540000 Y=0.75000000 Z=0.29744000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.33122000 Y=0.51430000 Z=0.23386000 MULT= 8 ISPLIT= 8 -8: X=0.66878000 Y=0.48570000 Z=0.76614000 -8: X=0.83122000 Y=0.51430000 Z=0.26614000 -8: X=0.16878000 Y=0.48570000 Z=0.73386000 -8: X=0.16878000 Y=0.01430000 Z=0.73386000 -8: X=0.83122000 Y=0.98570000 Z=0.26614000 -8: X=0.66878000 Y=0.01430000 Z=0.76614000 -8: X=0.33122000 Y=0.98570000 Z=0.23386000 O NPT= 781 R0=.000100000 RMT= 1.53 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=0.08530000 Y=0.25000000 Z=0.27716000 MULT= 4 ISPLIT= 8 -9: X=0.91470000 Y=0.75000000 Z=0.72284000 -9: X=0.58530000 Y=0.25000000 Z=0.22284000 -9: X=0.41470000 Y=0.75000000 Z=0.77716000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.37080000 Y=0.25000000 Z=0.10334000 MULT= 4 ISPLIT= 8 -10: X=0.62920000 Y=0.75000000 Z=0.89666000 -10: X=0.87080000 Y=0.25000000 Z=0.39666000 -10: X=0.12920000 Y=0.75000000 Z=0.60334000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.08470000 Y=0.03050000 Z=0.11366000 MULT= 8 ISPLIT= 8 -11: X=0.91530000 Y=0.96950000 Z=0.88634000 -11: X=0.58470000 Y=0.03050000 Z=0.38634000 -11: X=0.41530000 Y=0.96950000 Z=0.61366000 -11: X=0.41530000 Y=0.53050000 Z=0.61366000 -11: X=0.58470000 Y=0.46950000 Z=0.38634000 -11: X=0.91530000 Y=0.53050000 Z=0.88634000 -11: X=0.08470000 Y=0.46950000 Z=0.11366000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000