P LATTICE,NONEQUIV.ATOMS 14 33 Pna21 MODE OF CALC=RELA unit=bohr 19.254420 14.598134 17.068006 90.000000 90.000000 90.000000 ATOM -1: X=0.32230000 Y=0.50810000 Z=0.37410000 MULT= 4 ISPLIT= 8 -1: X=0.67770000 Y=0.49190000 Z=0.87410000 -1: X=0.17770000 Y=0.00810000 Z=0.87410000 -1: X=0.82230000 Y=0.99190000 Z=0.37410000 Ca NPT= 781 R0=.000050000 RMT= 2.05 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11400000 Y=0.49910000 Z=0.92180000 MULT= 4 ISPLIT= 8 -2: X=0.88600000 Y=0.50090000 Z=0.42180000 -2: X=0.38600000 Y=0.99910000 Z=0.42180000 -2: X=0.61400000 Y=0.00090000 Z=0.92180000 Ca NPT= 781 R0=.000050000 RMT= 2.05 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11740000 Y=0.21520000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.88260000 Y=0.78480000 Z=0.75000000 -3: X=0.38260000 Y=0.71520000 Z=0.75000000 -3: X=0.61740000 Y=0.28480000 Z=0.25000000 Ga NPT= 781 R0=.000050000 RMT= 1.77 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=0.09400000 Y=0.81333000 Z=0.25080000 MULT= 4 ISPLIT= 8 -4: X=0.90600000 Y=0.18667000 Z=0.75080000 -4: X=0.40600000 Y=0.31333000 Z=0.75080000 -4: X=0.59400000 Y=0.68667000 Z=0.25080000 Ga NPT= 781 R0=.000050000 RMT= 1.77 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 -5: X=0.15210000 Y=0.25850000 Z=0.57720000 MULT= 4 ISPLIT= 8 -5: X=0.84790000 Y=0.74150000 Z=0.07720000 -5: X=0.34790000 Y=0.75850000 Z=0.07720000 -5: X=0.65210000 Y=0.24150000 Z=0.57720000 Ga NPT= 781 R0=.000050000 RMT= 1.77 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 -6: X=0.37140000 Y=0.30860000 Z=0.07790000 MULT= 4 ISPLIT= 8 -6: X=0.62860000 Y=0.69140000 Z=0.57790000 -6: X=0.12860000 Y=0.80860000 Z=0.57790000 -6: X=0.87140000 Y=0.19140000 Z=0.07790000 Ga NPT= 781 R0=.000050000 RMT= 1.77 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 -7: X=0.29700000 Y=0.20900000 Z=0.24300000 MULT= 4 ISPLIT= 8 -7: X=0.70300000 Y=0.79100000 Z=0.74300000 -7: X=0.20300000 Y=0.70900000 Z=0.74300000 -7: X=0.79700000 Y=0.29100000 Z=0.24300000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.04800000 Y=0.33100000 Z=0.72800000 MULT= 4 ISPLIT= 8 -8: X=0.95200000 Y=0.66900000 Z=0.22800000 -8: X=0.45200000 Y=0.83100000 Z=0.22800000 -8: X=0.54800000 Y=0.16900000 Z=0.72800000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.09400000 Y=0.36900000 Z=0.40300000 MULT= 4 ISPLIT= 8 -9: X=0.90600000 Y=0.63100000 Z=0.90300000 -9: X=0.40600000 Y=0.86900000 Z=0.90300000 -9: X=0.59400000 Y=0.13100000 Z=0.40300000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.03100000 Y=0.01800000 Z=0.31100000 MULT= 4 ISPLIT= 8 -10: X=0.96900000 Y=0.98200000 Z=0.81100000 -10: X=0.46900000 Y=0.51800000 Z=0.81100000 -10: X=0.53100000 Y=0.48200000 Z=0.31100000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.04500000 Y=0.26200000 Z=0.06800000 MULT= 4 ISPLIT= 8 -11: X=0.95500000 Y=0.73800000 Z=0.56800000 -11: X=0.45500000 Y=0.76200000 Z=0.56800000 -11: X=0.54500000 Y=0.23800000 Z=0.06800000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.32100000 Y=0.33200000 Z=0.57600000 MULT= 4 ISPLIT= 8 -12: X=0.67900000 Y=0.66800000 Z=0.07600000 -12: X=0.17900000 Y=0.83200000 Z=0.07600000 -12: X=0.82100000 Y=0.16800000 Z=0.57600000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.20200000 Y=0.74000000 Z=0.39900000 MULT= 4 ISPLIT= 8 -13: X=0.79800000 Y=0.26000000 Z=0.89900000 -13: X=0.29800000 Y=0.24000000 Z=0.89900000 -13: X=0.70200000 Y=0.76000000 Z=0.39900000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.30400000 Y=0.52700000 Z=0.10000000 MULT= 4 ISPLIT= 8 -14: X=0.69600000 Y=0.47300000 Z=0.60000000 -14: X=0.19600000 Y=0.02700000 Z=0.60000000 -14: X=0.80400000 Y=0.97300000 Z=0.10000000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000