P LATTICE,NONEQUIV.ATOMS 10 14 P21/n MODE OF CALC=RELA unit=bohr 35.186701 7.632604 20.261644 90.000000 90.000000 96.230000 ATOM -1: X=0.67980000 Y=0.08600000 Z=0.53610000 MULT= 4 ISPLIT= 8 -1: X=0.32020000 Y=0.91400000 Z=0.46390000 -1: X=0.82020000 Y=0.41400000 Z=0.03610000 -1: X=0.17980000 Y=0.58600000 Z=0.96390000 B NPT= 781 R0=.000100000 RMT= 1.59 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24060000 Y=0.03500000 Z=0.21690000 MULT= 4 ISPLIT= 8 -2: X=0.75940000 Y=0.96500000 Z=0.78310000 -2: X=0.25940000 Y=0.46500000 Z=0.71690000 -2: X=0.74060000 Y=0.53500000 Z=0.28310000 B NPT= 781 R0=.000100000 RMT= 1.59 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.09600000 Y=0.24100000 Z=0.18580000 MULT= 4 ISPLIT= 8 -3: X=0.90400000 Y=0.75900000 Z=0.81420000 -3: X=0.40400000 Y=0.25900000 Z=0.68580000 -3: X=0.59600000 Y=0.74100000 Z=0.31420000 B NPT= 781 R0=.000100000 RMT= 1.59 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00980000 Y=0.45500000 Z=0.39950000 MULT= 4 ISPLIT= 8 -4: X=0.99020000 Y=0.54500000 Z=0.60050000 -4: X=0.49020000 Y=0.04500000 Z=0.89950000 -4: X=0.50980000 Y=0.95500000 Z=0.10050000 B NPT= 781 R0=.000100000 RMT= 1.59 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.17630000 Y=0.06700000 Z=0.79290000 MULT= 4 ISPLIT= 8 -5: X=0.82370000 Y=0.93300000 Z=0.20710000 -5: X=0.32370000 Y=0.43300000 Z=0.29290000 -5: X=0.67630000 Y=0.56700000 Z=0.70710000 S NPT= 781 R0=.000100000 RMT= 1.75 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24350000 Y=0.00900000 Z=0.55010000 MULT= 4 ISPLIT= 8 -6: X=0.75650000 Y=0.99100000 Z=0.44990000 -6: X=0.25650000 Y=0.49100000 Z=0.05010000 -6: X=0.74350000 Y=0.50900000 Z=0.94990000 S NPT= 781 R0=.000100000 RMT= 1.75 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.16560000 Y=0.18700000 Z=0.29500000 MULT= 4 ISPLIT= 8 -7: X=0.83440000 Y=0.81300000 Z=0.70500000 -7: X=0.33440000 Y=0.31300000 Z=0.79500000 -7: X=0.66560000 Y=0.68700000 Z=0.20500000 S NPT= 781 R0=.000100000 RMT= 1.75 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.09510000 Y=0.19400000 Z=0.01680000 MULT= 4 ISPLIT= 8 -8: X=0.90490000 Y=0.80600000 Z=0.98320000 -8: X=0.40490000 Y=0.30600000 Z=0.51680000 -8: X=0.59510000 Y=0.69400000 Z=0.48320000 S NPT= 781 R0=.000100000 RMT= 1.75 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.01130000 Y=0.39200000 Z=0.23390000 MULT= 4 ISPLIT= 8 -9: X=0.98870000 Y=0.60800000 Z=0.76610000 -9: X=0.48870000 Y=0.10800000 Z=0.73390000 -9: X=0.51130000 Y=0.89200000 Z=0.26610000 S NPT= 781 R0=.000100000 RMT= 1.75 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.07090000 Y=0.41700000 Z=0.52780000 MULT= 4 ISPLIT= 8 -10: X=0.92910000 Y=0.58300000 Z=0.47220000 -10: X=0.42910000 Y=0.08300000 Z=0.02780000 -10: X=0.57090000 Y=0.91700000 Z=0.97220000 S NPT= 781 R0=.000100000 RMT= 1.75 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000