P LATTICE,NONEQUIV.ATOMS 11 19 P212121 MODE OF CALC=RELA unit=bohr 14.137986 14.925813 17.097864 90.000000 90.000000 90.000000 ATOM -1: X=0.09311000 Y=0.39416000 Z=0.12326000 MULT= 4 ISPLIT= 8 -1: X=0.40689000 Y=0.60584000 Z=0.62326000 -1: X=0.59311000 Y=0.10584000 Z=0.87674000 -1: X=0.90689000 Y=0.89416000 Z=0.37674000 Se NPT= 781 R0=.000050000 RMT= 1.67 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.42683000 Y=0.16637000 Z=0.40341000 MULT= 4 ISPLIT= 8 -2: X=0.07317000 Y=0.83363000 Z=0.90341000 -2: X=0.92683000 Y=0.33363000 Z=0.59659000 -2: X=0.57317000 Y=0.66637000 Z=0.09659000 Se NPT= 781 R0=.000050000 RMT= 1.67 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.07150000 Y=0.01510000 Z=0.64270000 MULT= 4 ISPLIT= 8 -3: X=0.42850000 Y=0.98490000 Z=0.14270000 -3: X=0.57150000 Y=0.48490000 Z=0.35730000 -3: X=0.92850000 Y=0.51510000 Z=0.85730000 B NPT= 781 R0=.000100000 RMT= 1.21 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=0.09560000 Y=0.05180000 Z=0.14560000 MULT= 4 ISPLIT= 8 -4: X=0.40440000 Y=0.94820000 Z=0.64560000 -4: X=0.59560000 Y=0.44820000 Z=0.85440000 -4: X=0.90440000 Y=0.55180000 Z=0.35440000 B NPT= 781 R0=.000100000 RMT= 1.21 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=0.07950000 Y=0.01280000 Z=0.30910000 MULT= 4 ISPLIT= 8 -5: X=0.42050000 Y=0.98720000 Z=0.80910000 -5: X=0.57950000 Y=0.48720000 Z=0.69090000 -5: X=0.92050000 Y=0.51280000 Z=0.19090000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.58850000 Y=0.03450000 Z=0.05340000 MULT= 4 ISPLIT= 8 -6: X=0.91150000 Y=0.96550000 Z=0.55340000 -6: X=0.08850000 Y=0.46550000 Z=0.94660000 -6: X=0.41150000 Y=0.53450000 Z=0.44660000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.01370000 Y=0.70380000 Z=0.38980000 MULT= 4 ISPLIT= 8 -7: X=0.48630000 Y=0.29620000 Z=0.88980000 -7: X=0.51370000 Y=0.79620000 Z=0.61020000 -7: X=0.98630000 Y=0.20380000 Z=0.11020000 O NPT= 781 R0=.000100000 RMT= 1.41 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=0.50390000 Y=0.49810000 Z=0.20010000 MULT= 4 ISPLIT= 8 -8: X=0.99610000 Y=0.50190000 Z=0.70010000 -8: X=0.00390000 Y=0.00190000 Z=0.79990000 -8: X=0.49610000 Y=0.99810000 Z=0.29990000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -9: X=0.49660000 Y=0.09180000 Z=0.57100000 MULT= 4 ISPLIT= 8 -9: X=0.00340000 Y=0.90820000 Z=0.07100000 -9: X=0.99660000 Y=0.40820000 Z=0.42900000 -9: X=0.50340000 Y=0.59180000 Z=0.92900000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -10: X=0.10520000 Y=0.20120000 Z=0.62060000 MULT= 4 ISPLIT= 8 -10: X=0.39480000 Y=0.79880000 Z=0.12060000 -10: X=0.60520000 Y=0.29880000 Z=0.37940000 -10: X=0.89480000 Y=0.70120000 Z=0.87940000 O NPT= 781 R0=.000100000 RMT= 1.41 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 -11: X=0.27630000 Y=0.07980000 Z=0.11000000 MULT= 4 ISPLIT= 8 -11: X=0.22370000 Y=0.92020000 Z=0.61000000 -11: X=0.77630000 Y=0.42020000 Z=0.89000000 -11: X=0.72370000 Y=0.57980000 Z=0.39000000 O NPT= 781 R0=.000100000 RMT= 1.41 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000