P LATTICE,NONEQUIV.ATOMS 10 33 Pna21 MODE OF CALC=RELA unit=bohr 10.328487 29.974269 9.313137 90.000000 90.000000 90.000000 ATOM -1: X=0.33100000 Y=0.20090000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.66900000 Y=0.79910000 Z=0.50000000 -1: X=0.16900000 Y=0.70090000 Z=0.50000000 -1: X=0.83100000 Y=0.29910000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 1.82 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=0.16100000 Y=0.09630000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.83900000 Y=0.90370000 Z=0.00000000 -2: X=0.33900000 Y=0.59630000 Z=0.00000000 -2: X=0.66100000 Y=0.40370000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.64 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=0.34000000 Y=0.79700000 Z=0.41000000 MULT= 4 ISPLIT= 8 -3: X=0.66000000 Y=0.20300000 Z=0.91000000 -3: X=0.16000000 Y=0.29700000 Z=0.91000000 -3: X=0.84000000 Y=0.70300000 Z=0.41000000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -4: X=0.31500000 Y=0.60200000 Z=0.37000000 MULT= 4 ISPLIT= 8 -4: X=0.68500000 Y=0.39800000 Z=0.87000000 -4: X=0.18500000 Y=0.10200000 Z=0.87000000 -4: X=0.81500000 Y=0.89800000 Z=0.37000000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -5: X=0.30700000 Y=0.00400000 Z=0.39000000 MULT= 4 ISPLIT= 8 -5: X=0.69300000 Y=0.99600000 Z=0.89000000 -5: X=0.19300000 Y=0.50400000 Z=0.89000000 -5: X=0.80700000 Y=0.49600000 Z=0.39000000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.35200000 Y=0.40200000 Z=0.39000000 MULT= 4 ISPLIT= 8 -6: X=0.64800000 Y=0.59800000 Z=0.89000000 -6: X=0.14800000 Y=0.90200000 Z=0.89000000 -6: X=0.85200000 Y=0.09800000 Z=0.39000000 O NPT= 781 R0=.000100000 RMT= 1.48 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 -7: X=0.31000000 Y=0.18200000 Z=0.40000000 MULT= 4 ISPLIT= 8 -7: X=0.69000000 Y=0.81800000 Z=0.90000000 -7: X=0.19000000 Y=0.68200000 Z=0.90000000 -7: X=0.81000000 Y=0.31800000 Z=0.40000000 O NPT= 781 R0=.000100000 RMT= 1.48 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=0.17000000 Y=0.30700000 Z=0.51000000 MULT= 4 ISPLIT= 8 -8: X=0.83000000 Y=0.69300000 Z=0.01000000 -8: X=0.33000000 Y=0.80700000 Z=0.01000000 -8: X=0.67000000 Y=0.19300000 Z=0.51000000 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.17000000 Y=0.49000000 Z=0.51000000 MULT= 4 ISPLIT= 8 -9: X=0.83000000 Y=0.51000000 Z=0.01000000 -9: X=0.33000000 Y=0.99000000 Z=0.01000000 -9: X=0.67000000 Y=0.01000000 Z=0.51000000 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.32000000 Y=0.40500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.68000000 Y=0.59500000 Z=0.50000000 -10: X=0.18000000 Y=0.90500000 Z=0.50000000 -10: X=0.82000000 Y=0.09500000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 1.52 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000