P LATTICE,NONEQUIV.ATOMS 24 33 Pna21 MODE OF CALC=RELA unit=bohr 36.091879 28.744624 16.822342 90.000000 90.000000 90.000000 ATOM -1: X=0.34292000 Y=0.23079000 Z=0.55450000 MULT= 4 ISPLIT=15 -1: X=0.65708000 Y=0.76921000 Z=0.05450000 -1: X=0.15708000 Y=0.73079000 Z=0.05450000 -1: X=0.84292000 Y=0.26921000 Z=0.55450000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26830000 Y=0.30905000 Z=0.19140000 MULT= 4 ISPLIT=15 -2: X=0.73170000 Y=0.69095000 Z=0.69140000 -2: X=0.23170000 Y=0.80905000 Z=0.69140000 -2: X=0.76830000 Y=0.19095000 Z=0.19140000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24126000 Y=0.33997000 Z=0.47630000 MULT= 4 ISPLIT=15 -3: X=0.75874000 Y=0.66003000 Z=0.97630000 -3: X=0.25874000 Y=0.83997000 Z=0.97630000 -3: X=0.74126000 Y=0.16003000 Z=0.47630000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.24255000 Y=0.17716000 Z=0.37710000 MULT= 4 ISPLIT=15 -4: X=0.75745000 Y=0.82284000 Z=0.87710000 -4: X=0.25745000 Y=0.67716000 Z=0.87710000 -4: X=0.74255000 Y=0.32284000 Z=0.37710000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.36970000 Y=0.36527000 Z=0.37340000 MULT= 4 ISPLIT=15 -5: X=0.63030000 Y=0.63473000 Z=0.87340000 -5: X=0.13030000 Y=0.86527000 Z=0.87340000 -5: X=0.86970000 Y=0.13473000 Z=0.37340000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37053000 Y=0.20035000 Z=0.26740000 MULT= 4 ISPLIT=15 -6: X=0.62947000 Y=0.79965000 Z=0.76740000 -6: X=0.12947000 Y=0.70035000 Z=0.76740000 -6: X=0.87053000 Y=0.29965000 Z=0.26740000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.34374000 Y=0.06476000 Z=0.44900000 MULT= 4 ISPLIT=15 -7: X=0.65626000 Y=0.93524000 Z=0.94900000 -7: X=0.15626000 Y=0.56476000 Z=0.94900000 -7: X=0.84374000 Y=0.43524000 Z=0.44900000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.47293000 Y=0.25171000 Z=0.45120000 MULT= 4 ISPLIT=15 -8: X=0.52707000 Y=0.74829000 Z=0.95120000 -8: X=0.02707000 Y=0.75171000 Z=0.95120000 -8: X=0.97293000 Y=0.24829000 Z=0.45120000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33978000 Y=0.39486000 Z=0.66290000 MULT= 4 ISPLIT=15 -9: X=0.66022000 Y=0.60514000 Z=0.16290000 -9: X=0.16022000 Y=0.89486000 Z=0.16290000 -9: X=0.83978000 Y=0.10514000 Z=0.66290000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.46801000 Y=0.48611000 Z=0.39360000 MULT= 4 ISPLIT=15 -10: X=0.53199000 Y=0.51389000 Z=0.89360000 -10: X=0.03199000 Y=0.98611000 Z=0.89360000 -10: X=0.96801000 Y=0.01389000 Z=0.39360000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.26601000 Y=0.14264000 Z=0.09150000 MULT= 4 ISPLIT=15 -11: X=0.73399000 Y=0.85736000 Z=0.59150000 -11: X=0.23399000 Y=0.64264000 Z=0.59150000 -11: X=0.76601000 Y=0.35736000 Z=0.09150000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.44788000 Y=0.09548000 Z=0.09390000 MULT= 4 ISPLIT=15 -12: X=0.55212000 Y=0.90452000 Z=0.59390000 -12: X=0.05212000 Y=0.59548000 Z=0.59390000 -12: X=0.94788000 Y=0.40452000 Z=0.09390000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.39584000 Y=0.33543000 Z=0.08340000 MULT= 4 ISPLIT=15 -13: X=0.60416000 Y=0.66457000 Z=0.58340000 -13: X=0.10416000 Y=0.83543000 Z=0.58340000 -13: X=0.89584000 Y=0.16457000 Z=0.08340000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.26703000 Y=0.47541000 Z=0.29470000 MULT= 4 ISPLIT=15 -14: X=0.73297000 Y=0.52459000 Z=0.79470000 -14: X=0.23297000 Y=0.97541000 Z=0.79470000 -14: X=0.76703000 Y=0.02459000 Z=0.29470000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.04070000 Y=0.32030000 Z=0.00370000 MULT= 4 ISPLIT=15 -15: X=0.95930000 Y=0.67970000 Z=0.50370000 -15: X=0.45930000 Y=0.82030000 Z=0.50370000 -15: X=0.54070000 Y=0.17970000 Z=0.00370000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -16: X=0.04850000 Y=0.08870000 Z=0.69740000 MULT= 4 ISPLIT=15 -16: X=0.95150000 Y=0.91130000 Z=0.19740000 -16: X=0.45150000 Y=0.58870000 Z=0.19740000 -16: X=0.54850000 Y=0.41130000 Z=0.69740000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -17: X=0.11960000 Y=0.67600000 Z=0.29500000 MULT= 4 ISPLIT=15 -17: X=0.88040000 Y=0.32400000 Z=0.79500000 -17: X=0.38040000 Y=0.17600000 Z=0.79500000 -17: X=0.61960000 Y=0.82400000 Z=0.29500000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -18: X=0.07460000 Y=0.09170000 Z=0.06390000 MULT= 4 ISPLIT=15 -18: X=0.92540000 Y=0.90830000 Z=0.56390000 -18: X=0.42540000 Y=0.59170000 Z=0.56390000 -18: X=0.57460000 Y=0.40830000 Z=0.06390000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -19: X=0.14970000 Y=0.41510000 Z=0.60650000 MULT= 4 ISPLIT=15 -19: X=0.85030000 Y=0.58490000 Z=0.10650000 -19: X=0.35030000 Y=0.91510000 Z=0.10650000 -19: X=0.64970000 Y=0.08490000 Z=0.60650000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -20: X=0.15470000 Y=0.07020000 Z=0.40320000 MULT= 4 ISPLIT=15 -20: X=0.84530000 Y=0.92980000 Z=0.90320000 -20: X=0.34530000 Y=0.57020000 Z=0.90320000 -20: X=0.65470000 Y=0.42980000 Z=0.40320000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -21: X=0.28380000 Y=0.85340000 Z=0.46280000 MULT= 4 ISPLIT=15 -21: X=0.71620000 Y=0.14660000 Z=0.96280000 -21: X=0.21620000 Y=0.35340000 Z=0.96280000 -21: X=0.78380000 Y=0.64660000 Z=0.46280000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -22: X=0.02180000 Y=0.48100000 Z=0.26090000 MULT= 4 ISPLIT=15 -22: X=0.97820000 Y=0.51900000 Z=0.76090000 -22: X=0.47820000 Y=0.98100000 Z=0.76090000 -22: X=0.52180000 Y=0.01900000 Z=0.26090000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -23: X=0.14980000 Y=0.28450000 Z=0.30270000 MULT= 4 ISPLIT=15 -23: X=0.85020000 Y=0.71550000 Z=0.80270000 -23: X=0.35020000 Y=0.78450000 Z=0.80270000 -23: X=0.64980000 Y=0.21550000 Z=0.30270000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 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 -24: X=0.21980000 Y=0.21380000 Z=0.64580000 MULT= 4 ISPLIT=15 -24: X=0.78020000 Y=0.78620000 Z=0.14580000 -24: X=0.28020000 Y=0.71380000 Z=0.14580000 -24: X=0.71980000 Y=0.28620000 Z=0.64580000 Cl NPT= 781 R0=.000100000 RMT= 2.00000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000