P LATTICE,NONEQUIV.ATOMS 16 29 Pca21 MODE OF CALC=RELA unit=bohr 23.735905 18.932977 25.135247 90.000000 90.000000 90.000000 ATOM -1: X=0.23598000 Y=0.28829000 Z=0.18244000 MULT= 4 ISPLIT= 8 -1: X=0.76402000 Y=0.71171000 Z=0.68244000 -1: X=0.26402000 Y=0.28829000 Z=0.68244000 -1: X=0.73598000 Y=0.71171000 Z=0.18244000 Mo NPT= 781 R0=.000010000 RMT= 1.68 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.52769000 Y=0.16892000 Z=0.57362000 MULT= 4 ISPLIT= 8 -2: X=0.47231000 Y=0.83108000 Z=0.07362000 -2: X=0.97231000 Y=0.16892000 Z=0.07362000 -2: X=0.02769000 Y=0.83108000 Z=0.57362000 Mo NPT= 781 R0=.000010000 RMT= 1.68 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.31424000 Y=0.62010000 Z=0.25573000 MULT= 4 ISPLIT= 8 -3: X=0.68576000 Y=0.37990000 Z=0.75573000 -3: X=0.18576000 Y=0.62010000 Z=0.75573000 -3: X=0.81424000 Y=0.37990000 Z=0.25573000 Mo NPT= 781 R0=.000010000 RMT= 1.68 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.26244000 Y=0.11666000 Z=0.28818000 MULT= 4 ISPLIT= 8 -4: X=0.73756000 Y=0.88334000 Z=0.78818000 -4: X=0.23756000 Y=0.11666000 Z=0.78818000 -4: X=0.76244000 Y=0.88334000 Z=0.28818000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -5: X=0.34388000 Y=0.22846000 Z=0.05396000 MULT= 4 ISPLIT= 8 -5: X=0.65612000 Y=0.77154000 Z=0.55396000 -5: X=0.15612000 Y=0.22846000 Z=0.55396000 -5: X=0.84388000 Y=0.77154000 Z=0.05396000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -6: X=0.41935000 Y=0.42172000 Z=0.24624000 MULT= 4 ISPLIT= 8 -6: X=0.58065000 Y=0.57828000 Z=0.74624000 -6: X=0.08065000 Y=0.42172000 Z=0.74624000 -6: X=0.91935000 Y=0.57828000 Z=0.24624000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -7: X=0.17369000 Y=0.42229000 Z=0.32192000 MULT= 4 ISPLIT= 8 -7: X=0.82631000 Y=0.57771000 Z=0.82192000 -7: X=0.32631000 Y=0.42229000 Z=0.82192000 -7: X=0.67369000 Y=0.57771000 Z=0.32192000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -8: X=0.23007000 Y=0.51284000 Z=0.10380000 MULT= 4 ISPLIT= 8 -8: X=0.76993000 Y=0.48716000 Z=0.60380000 -8: X=0.26993000 Y=0.51284000 Z=0.60380000 -8: X=0.73007000 Y=0.48716000 Z=0.10380000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -9: X=0.38163000 Y=0.67191000 Z=0.40752000 MULT= 4 ISPLIT= 8 -9: X=0.61837000 Y=0.32809000 Z=0.90752000 -9: X=0.11837000 Y=0.67191000 Z=0.90752000 -9: X=0.88163000 Y=0.32809000 Z=0.40752000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -10: X=0.66830000 Y=0.24751000 Z=0.25948000 MULT= 4 ISPLIT= 8 -10: X=0.33170000 Y=0.75249000 Z=0.75948000 -10: X=0.83170000 Y=0.24751000 Z=0.75948000 -10: X=0.16830000 Y=0.75249000 Z=0.25948000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -11: X=0.51772000 Y=0.36355000 Z=0.49095000 MULT= 4 ISPLIT= 8 -11: X=0.48228000 Y=0.63645000 Z=0.99095000 -11: X=0.98228000 Y=0.36355000 Z=0.99095000 -11: X=0.01772000 Y=0.63645000 Z=0.49095000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -12: X=0.81046000 Y=0.10745000 Z=0.01756000 MULT= 4 ISPLIT= 8 -12: X=0.18954000 Y=0.89255000 Z=0.51756000 -12: X=0.68954000 Y=0.10745000 Z=0.51756000 -12: X=0.31046000 Y=0.89255000 Z=0.01756000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -13: X=0.51127000 Y=0.03165000 Z=0.70699000 MULT= 4 ISPLIT= 8 -13: X=0.48873000 Y=0.96835000 Z=0.20699000 -13: X=0.98873000 Y=0.03165000 Z=0.20699000 -13: X=0.01127000 Y=0.96835000 Z=0.70699000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -14: X=0.44148000 Y=0.03270000 Z=0.46638000 MULT= 4 ISPLIT= 8 -14: X=0.55852000 Y=0.96730000 Z=0.96638000 -14: X=0.05852000 Y=0.03270000 Z=0.96638000 -14: X=0.94148000 Y=0.96730000 Z=0.46638000 Cl NPT= 781 R0=.000100000 RMT= 2.00 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 -15: X=0.12000000 Y=0.23940000 Z=0.13390000 MULT= 4 ISPLIT= 8 -15: X=0.88000000 Y=0.76060000 Z=0.63390000 -15: X=0.38000000 Y=0.23940000 Z=0.63390000 -15: X=0.62000000 Y=0.76060000 Z=0.13390000 N NPT= 781 R0=.000100000 RMT= 1.45 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 -16: X=0.39110000 Y=0.71440000 Z=0.18210000 MULT= 4 ISPLIT= 8 -16: X=0.60890000 Y=0.28560000 Z=0.68210000 -16: X=0.10890000 Y=0.71440000 Z=0.68210000 -16: X=0.89110000 Y=0.28560000 Z=0.18210000 N NPT= 781 R0=.000100000 RMT= 1.45 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000