P LATTICE,NONEQUIV.ATOMS 10 33 Pna21 MODE OF CALC=RELA unit=bohr 22.339586 16.901711 20.235187 90.000000 90.000000 90.000000 ATOM -1: X=0.38740000 Y=0.38140000 Z=0.25570000 MULT= 4 ISPLIT= 8 -1: X=0.61260000 Y=0.61860000 Z=0.75570000 -1: X=0.11260000 Y=0.88140000 Z=0.75570000 -1: X=0.88740000 Y=0.11860000 Z=0.25570000 Ga NPT= 781 R0=.000050000 RMT= 2.09 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=0.17500000 Y=0.43170000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.82500000 Y=0.56830000 Z=0.50000000 -2: X=0.32500000 Y=0.93170000 Z=0.50000000 -2: X=0.67500000 Y=0.06830000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.09 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 -3: X=0.25610000 Y=0.26000000 Z=0.12940000 MULT= 4 ISPLIT= 8 -3: X=0.74390000 Y=0.74000000 Z=0.62940000 -3: X=0.24390000 Y=0.76000000 Z=0.62940000 -3: X=0.75610000 Y=0.24000000 Z=0.12940000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.71390000 Y=0.54890000 Z=0.34150000 MULT= 4 ISPLIT= 8 -4: X=0.28610000 Y=0.45110000 Z=0.84150000 -4: X=0.78610000 Y=0.04890000 Z=0.84150000 -4: X=0.21390000 Y=0.95110000 Z=0.34150000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.29290000 Y=0.48420000 Z=0.40030000 MULT= 4 ISPLIT= 8 -5: X=0.70710000 Y=0.51580000 Z=0.90030000 -5: X=0.20710000 Y=0.98420000 Z=0.90030000 -5: X=0.79290000 Y=0.01580000 Z=0.40030000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.01440000 Y=0.33790000 Z=0.94760000 MULT= 4 ISPLIT= 8 -6: X=0.98560000 Y=0.66210000 Z=0.44760000 -6: X=0.48560000 Y=0.83790000 Z=0.44760000 -6: X=0.51440000 Y=0.16210000 Z=0.94760000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.02920000 Y=0.03630000 Z=0.63280000 MULT= 4 ISPLIT= 8 -7: X=0.97080000 Y=0.96370000 Z=0.13280000 -7: X=0.47080000 Y=0.53630000 Z=0.13280000 -7: X=0.52920000 Y=0.46370000 Z=0.63280000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.15820000 Y=0.62980000 Z=0.10940000 MULT= 4 ISPLIT= 8 -8: X=0.84180000 Y=0.37020000 Z=0.60940000 -8: X=0.34180000 Y=0.12980000 Z=0.60940000 -8: X=0.65820000 Y=0.87020000 Z=0.10940000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.49170000 Y=0.19710000 Z=0.30920000 MULT= 4 ISPLIT= 8 -9: X=0.50830000 Y=0.80290000 Z=0.80920000 -9: X=0.00830000 Y=0.69710000 Z=0.80920000 -9: X=0.99170000 Y=0.30290000 Z=0.30920000 Cl NPT= 781 R0=.000100000 RMT= 1.89 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.11680000 Y=0.37010000 Z=0.61220000 MULT= 4 ISPLIT= 8 -10: X=0.88320000 Y=0.62990000 Z=0.11220000 -10: X=0.38320000 Y=0.87010000 Z=0.11220000 -10: X=0.61680000 Y=0.12990000 Z=0.61220000 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