P LATTICE,NONEQUIV.ATOMS 22 4 P21 MODE OF CALC=RELA unit=bohr 18.082789 17.083124 23.396699 90.000000 90.000000 95.910000 ATOM -1: X=0.16324000 Y=0.38372000 Z=0.03160000 MULT= 2 ISPLIT= 8 -1: X=0.83676000 Y=0.61628000 Z=0.53160000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.23826000 Y=0.88680000 Z=0.02517000 MULT= 2 ISPLIT= 8 -2: X=0.76174000 Y=0.11320000 Z=0.52517000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.52102000 Y=0.04925000 Z=0.74969000 MULT= 2 ISPLIT= 8 -3: X=0.47898000 Y=0.95075000 Z=0.24969000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.39770000 Y=0.87810000 Z=0.49530000 MULT= 2 ISPLIT= 8 -4: X=0.60230000 Y=0.12190000 Z=0.99530000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -5: X=0.82590000 Y=0.04560000 Z=0.22240000 MULT= 2 ISPLIT= 8 -5: X=0.17410000 Y=0.95440000 Z=0.72240000 S NPT= 781 R0=.000100000 RMT= 2.01 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=0.27560000 Y=0.22850000 Z=0.52840000 MULT= 2 ISPLIT= 8 -6: X=0.72440000 Y=0.77150000 Z=0.02840000 S NPT= 781 R0=.000100000 RMT= 2.01 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=0.00510000 Y=0.07590000 Z=0.96080000 MULT= 2 ISPLIT= 8 -7: X=0.99490000 Y=0.92410000 Z=0.46080000 S NPT= 781 R0=.000100000 RMT= 2.01 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=0.04980000 Y=0.75060000 Z=0.20110000 MULT= 2 ISPLIT= 8 -8: X=0.95020000 Y=0.24940000 Z=0.70110000 S NPT= 781 R0=.000100000 RMT= 2.01 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=0.31830000 Y=0.32890000 Z=0.81130000 MULT= 2 ISPLIT= 8 -9: X=0.68170000 Y=0.67110000 Z=0.31130000 S NPT= 781 R0=.000100000 RMT= 2.01 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=0.15870000 Y=0.57390000 Z=0.61260000 MULT= 2 ISPLIT= 8 -10: X=0.84130000 Y=0.42610000 Z=0.11260000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -11: X=0.31100000 Y=0.53260000 Z=0.34400000 MULT= 2 ISPLIT= 8 -11: X=0.68900000 Y=0.46740000 Z=0.84400000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -12: X=0.58860000 Y=0.26890000 Z=0.32940000 MULT= 2 ISPLIT= 8 -12: X=0.41140000 Y=0.73110000 Z=0.82940000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -13: X=0.46710000 Y=0.47530000 Z=0.09200000 MULT= 2 ISPLIT= 8 -13: X=0.53290000 Y=0.52470000 Z=0.59200000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -14: X=0.95650000 Y=0.35470000 Z=0.39680000 MULT= 2 ISPLIT= 8 -14: X=0.04350000 Y=0.64530000 Z=0.89680000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -15: X=0.20840000 Y=0.13810000 Z=0.24340000 MULT= 2 ISPLIT= 8 -15: X=0.79160000 Y=0.86190000 Z=0.74340000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -16: X=0.79810000 Y=0.01830000 Z=0.03940000 MULT= 2 ISPLIT= 8 -16: X=0.20190000 Y=0.98170000 Z=0.53940000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.17500000 Y=0.33400000 Z=0.67220000 MULT= 2 ISPLIT= 8 -17: X=0.82500000 Y=0.66600000 Z=0.17220000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.52040000 Y=0.48040000 Z=0.26620000 MULT= 2 ISPLIT= 8 -18: X=0.47960000 Y=0.51960000 Z=0.76620000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.63650000 Y=0.36870000 Z=0.01350000 MULT= 2 ISPLIT= 8 -19: X=0.36350000 Y=0.63130000 Z=0.51350000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.17870000 Y=0.30600000 Z=0.37200000 MULT= 2 ISPLIT= 8 -20: X=0.82130000 Y=0.69400000 Z=0.87200000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.80470000 Y=0.28810000 Z=0.26630000 MULT= 2 ISPLIT= 8 -21: X=0.19530000 Y=0.71190000 Z=0.76630000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.03130000 Y=0.96610000 Z=0.28340000 MULT= 2 ISPLIT= 8 -22: X=0.96870000 Y=0.03390000 Z=0.78340000 Al NPT= 781 R0=.000100000 RMT= 2.11 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000