P LATTICE,NONEQUIV.ATOMS 10 33 Pna21 MODE OF CALC=RELA unit=bohr 22.406483 16.845019 20.250305 90.000000 90.000000 90.000000 ATOM -1: X=0.11438000 Y=0.36570000 Z=0.62100000 MULT= 4 ISPLIT= 8 -1: X=0.88562000 Y=0.63430000 Z=0.12100000 -1: X=0.38562000 Y=0.86570000 Z=0.12100000 -1: X=0.61438000 Y=0.13430000 Z=0.62100000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.38750000 Y=0.38091000 Z=0.25730000 MULT= 4 ISPLIT= 8 -2: X=0.61250000 Y=0.61909000 Z=0.75730000 -2: X=0.11250000 Y=0.88091000 Z=0.75730000 -2: X=0.88750000 Y=0.11909000 Z=0.25730000 Ga NPT= 781 R0=.000050000 RMT= 2.10 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=0.17550000 Y=0.43036000 Z=0.00029000 MULT= 4 ISPLIT= 8 -3: X=0.82450000 Y=0.56964000 Z=0.50029000 -3: X=0.32450000 Y=0.93036000 Z=0.50029000 -3: X=0.67550000 Y=0.06964000 Z=0.00029000 Ga NPT= 781 R0=.000050000 RMT= 2.10 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 -4: X=0.25690000 Y=0.25910000 Z=0.13230000 MULT= 4 ISPLIT= 8 -4: X=0.74310000 Y=0.74090000 Z=0.63230000 -4: X=0.24310000 Y=0.75910000 Z=0.63230000 -4: X=0.75690000 Y=0.24090000 Z=0.13230000 Cl NPT= 781 R0=.000100000 RMT= 1.90 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=0.71100000 Y=0.54540000 Z=0.34660000 MULT= 4 ISPLIT= 8 -5: X=0.28900000 Y=0.45460000 Z=0.84660000 -5: X=0.78900000 Y=0.04540000 Z=0.84660000 -5: X=0.21100000 Y=0.95460000 Z=0.34660000 Cl NPT= 781 R0=.000100000 RMT= 1.90 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=0.29040000 Y=0.48070000 Z=0.40220000 MULT= 4 ISPLIT= 8 -6: X=0.70960000 Y=0.51930000 Z=0.90220000 -6: X=0.20960000 Y=0.98070000 Z=0.90220000 -6: X=0.79040000 Y=0.01930000 Z=0.40220000 Cl NPT= 781 R0=.000100000 RMT= 1.90 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=0.01740000 Y=0.33350000 Z=0.94800000 MULT= 4 ISPLIT= 8 -7: X=0.98260000 Y=0.66650000 Z=0.44800000 -7: X=0.48260000 Y=0.83350000 Z=0.44800000 -7: X=0.51740000 Y=0.16650000 Z=0.94800000 Cl NPT= 781 R0=.000100000 RMT= 1.90 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=0.02820000 Y=0.03860000 Z=0.63670000 MULT= 4 ISPLIT= 8 -8: X=0.97180000 Y=0.96140000 Z=0.13670000 -8: X=0.47180000 Y=0.53860000 Z=0.13670000 -8: X=0.52820000 Y=0.46140000 Z=0.63670000 Cl NPT= 781 R0=.000100000 RMT= 1.90 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=0.15750000 Y=0.62890000 Z=0.11440000 MULT= 4 ISPLIT= 8 -9: X=0.84250000 Y=0.37110000 Z=0.61440000 -9: X=0.34250000 Y=0.12890000 Z=0.61440000 -9: X=0.65750000 Y=0.87110000 Z=0.11440000 Cl NPT= 781 R0=.000100000 RMT= 1.90 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=0.49280000 Y=0.19710000 Z=0.31390000 MULT= 4 ISPLIT= 8 -10: X=0.50720000 Y=0.80290000 Z=0.81390000 -10: X=0.00720000 Y=0.69710000 Z=0.81390000 -10: X=0.99280000 Y=0.30290000 Z=0.31390000 Cl NPT= 781 R0=.000100000 RMT= 1.90 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000