CXY LATTICE,NONEQUIV.ATOMS 12 63 Cmcm MODE OF CALC=RELA unit=bohr 7.332137 53.934674 14.490420 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.26760000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.73240000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.00000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.57680000 Z=0.25000000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.42320000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.42170000 Z=0.25000000 MULT= 2 ISPLIT=15 -3: X=0.00000000 Y=0.57830000 Z=0.75000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.00000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.14670000 Z=0.00030000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.85330000 Z=0.99970000 -5: X=0.00000000 Y=0.14670000 Z=0.49970000 -5: X=0.00000000 Y=0.85330000 Z=0.50030000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT=15 -6: X=0.00000000 Y=0.50000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=15 -7: X=0.00000000 Y=0.00000000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.87600000 Z=0.25000000 MULT= 2 ISPLIT=15 -8: X=0.00000000 Y=0.12400000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.12800000 Z=0.25000000 MULT= 2 ISPLIT=15 -9: X=0.00000000 Y=0.87200000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.07300000 Z=0.00900000 MULT= 4 ISPLIT=15 -10: X=0.00000000 Y=0.92700000 Z=0.99100000 -10: X=0.00000000 Y=0.07300000 Z=0.49100000 -10: X=0.00000000 Y=0.92700000 Z=0.50900000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.00000000 Y=0.21900000 Z=0.54300000 MULT= 4 ISPLIT=15 -11: X=0.00000000 Y=0.78100000 Z=0.45700000 -11: X=0.00000000 Y=0.21900000 Z=0.95700000 -11: X=0.00000000 Y=0.78100000 Z=0.04300000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -12: X=0.00000000 Y=0.36600000 Z=0.00400000 MULT= 4 ISPLIT=15 -12: X=0.00000000 Y=0.63400000 Z=0.99600000 -12: X=0.00000000 Y=0.36600000 Z=0.49600000 -12: X=0.00000000 Y=0.63400000 Z=0.50400000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000