P LATTICE,NONEQUIV.ATOMS 13 4 P21 MODE OF CALC=RELA unit=bohr 23.092453 15.796221 11.160723 90.000000 90.000000102.300000 ATOM -1: X=0.25300000 Y=0.55070000 Z=0.02800000 MULT= 2 ISPLIT= 8 -1: X=0.74700000 Y=0.44930000 Z=0.52800000 N NPT= 781 R0=.000100000 RMT= 1.09 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.74830000 Y=0.45200000 Z=0.33700000 MULT= 2 ISPLIT= 8 -2: X=0.25170000 Y=0.54800000 Z=0.83700000 C NPT= 781 R0=.000100000 RMT= 1.03 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25670000 Y=0.54440000 Z=0.54760000 MULT= 2 ISPLIT= 8 -3: X=0.74330000 Y=0.45560000 Z=0.04760000 S NPT= 781 R0=.000100000 RMT= 1.64 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 -4: X=0.08620000 Y=0.50840000 Z=0.48100000 MULT= 2 ISPLIT= 8 -4: X=0.91380000 Y=0.49160000 Z=0.98100000 S NPT= 781 R0=.000100000 RMT= 1.64 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=0.02660000 Y=0.26160000 Z=0.50400000 MULT= 2 ISPLIT= 8 -5: X=0.97340000 Y=0.73840000 Z=0.00400000 S NPT= 781 R0=.000100000 RMT= 1.64 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=0.05090000 Y=0.16730000 Z=0.18990000 MULT= 2 ISPLIT= 8 -6: X=0.94910000 Y=0.83270000 Z=0.68990000 S NPT= 781 R0=.000100000 RMT= 1.64 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=0.21690000 Y=0.15320000 Z=0.18520000 MULT= 2 ISPLIT= 8 -7: X=0.78310000 Y=0.84680000 Z=0.68520000 S NPT= 781 R0=.000100000 RMT= 1.64 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=0.22620000 Y=0.93220000 Z=0.32790000 MULT= 2 ISPLIT= 8 -8: X=0.77380000 Y=0.06780000 Z=0.82790000 S NPT= 781 R0=.000100000 RMT= 1.64 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=0.75820000 Y=0.01980000 Z=0.16900000 MULT= 2 ISPLIT= 8 -9: X=0.24180000 Y=0.98020000 Z=0.66900000 S NPT= 781 R0=.000100000 RMT= 1.64 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=0.40960000 Y=0.02830000 Z=0.73470000 MULT= 2 ISPLIT= 8 -10: X=0.59040000 Y=0.97170000 Z=0.23470000 S NPT= 781 R0=.000100000 RMT= 1.64 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=0.46320000 Y=0.28090000 Z=0.71620000 MULT= 2 ISPLIT= 8 -11: X=0.53680000 Y=0.71910000 Z=0.21620000 S NPT= 781 R0=.000100000 RMT= 1.64 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=0.47880000 Y=0.30500000 Z=0.43000000 MULT= 2 ISPLIT= 8 -12: X=0.52120000 Y=0.69500000 Z=0.93000000 C NPT= 781 R0=.000100000 RMT= 1.03 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.48820000 Y=0.32710000 Z=0.24100000 MULT= 2 ISPLIT= 8 -13: X=0.51180000 Y=0.67290000 Z=0.74100000 N NPT= 781 R0=.000100000 RMT= 1.09 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000