P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 28.017080 14.101325 25.462170 90.000000 90.000000 90.000000 ATOM -1: X=0.42132000 Y=0.25000000 Z=0.59560000 MULT= 4 ISPLIT= 8 -1: X=0.57868000 Y=0.75000000 Z=0.40440000 -1: X=0.92132000 Y=0.25000000 Z=0.90440000 -1: X=0.07868000 Y=0.75000000 Z=0.09560000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.09512000 Y=0.25000000 Z=0.58480000 MULT= 4 ISPLIT= 8 -2: X=0.90488000 Y=0.75000000 Z=0.41520000 -2: X=0.59512000 Y=0.25000000 Z=0.91520000 -2: X=0.40488000 Y=0.75000000 Z=0.08480000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.40580000 Y=0.25000000 Z=0.09624000 MULT= 4 ISPLIT= 8 -3: X=0.59420000 Y=0.75000000 Z=0.90376000 -3: X=0.90580000 Y=0.25000000 Z=0.40376000 -3: X=0.09420000 Y=0.75000000 Z=0.59624000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.01430000 Y=0.25000000 Z=0.27663000 MULT= 4 ISPLIT= 8 -4: X=0.98570000 Y=0.75000000 Z=0.72337000 -4: X=0.51430000 Y=0.25000000 Z=0.22337000 -4: X=0.48570000 Y=0.75000000 Z=0.77663000 As NPT= 781 R0=.000050000 RMT= 2.21 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.71283000 Y=0.25000000 Z=0.56448000 MULT= 4 ISPLIT= 8 -5: X=0.28717000 Y=0.75000000 Z=0.43552000 -5: X=0.21283000 Y=0.25000000 Z=0.93552000 -5: X=0.78717000 Y=0.75000000 Z=0.06448000 As NPT= 781 R0=.000050000 RMT= 2.21 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.10974000 Y=0.25000000 Z=0.06864000 MULT= 4 ISPLIT= 8 -6: X=0.89026000 Y=0.75000000 Z=0.93136000 -6: X=0.60974000 Y=0.25000000 Z=0.43136000 -6: X=0.39026000 Y=0.75000000 Z=0.56864000 Se NPT= 781 R0=.000050000 RMT= 2.21 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.11387000 Y=0.01100000 Z=0.33544000 MULT= 8 ISPLIT= 8 -7: X=0.88613000 Y=0.98900000 Z=0.66456000 -7: X=0.61387000 Y=0.01100000 Z=0.16456000 -7: X=0.38613000 Y=0.98900000 Z=0.83544000 -7: X=0.38613000 Y=0.51100000 Z=0.83544000 -7: X=0.61387000 Y=0.48900000 Z=0.16456000 -7: X=0.88613000 Y=0.51100000 Z=0.66456000 -7: X=0.11387000 Y=0.48900000 Z=0.33544000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -8: X=0.35727000 Y=0.00880000 Z=0.35571000 MULT= 8 ISPLIT= 8 -8: X=0.64273000 Y=0.99120000 Z=0.64429000 -8: X=0.85727000 Y=0.00880000 Z=0.14429000 -8: X=0.14273000 Y=0.99120000 Z=0.85571000 -8: X=0.14273000 Y=0.50880000 Z=0.85571000 -8: X=0.85727000 Y=0.49120000 Z=0.14429000 -8: X=0.64273000 Y=0.50880000 Z=0.64429000 -8: X=0.35727000 Y=0.49120000 Z=0.35571000 Se NPT= 781 R0=.000050000 RMT= 2.21 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 -9: X=0.24290000 Y=0.08060000 Z=0.22874000 MULT= 8 ISPLIT= 8 -9: X=0.75710000 Y=0.91940000 Z=0.77126000 -9: X=0.74290000 Y=0.08060000 Z=0.27126000 -9: X=0.25710000 Y=0.91940000 Z=0.72874000 -9: X=0.25710000 Y=0.58060000 Z=0.72874000 -9: X=0.74290000 Y=0.41940000 Z=0.27126000 -9: X=0.75710000 Y=0.58060000 Z=0.77126000 -9: X=0.24290000 Y=0.41940000 Z=0.22874000 As NPT= 781 R0=.000050000 RMT= 2.21 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000