CXY LATTICE,NONEQUIV.ATOMS 17 65 Cmmm MODE OF CALC=RELA unit=bohr 23.532760 39.287406 7.840474 90.000000 90.000000 90.000000 ATOM -1: X=0.16970000 Y=0.10220000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.83030000 Y=0.89780000 Z=0.50000000 -1: X=0.83030000 Y=0.10220000 Z=0.50000000 -1: X=0.16970000 Y=0.89780000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 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=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 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=0.40090000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.59910000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.29660000 Z=0.50000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.70340000 Z=0.50000000 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.20190000 Z=0.00000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.79810000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.33620000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.66380000 Y=0.00000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.16050000 Y=0.29900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.83950000 Y=0.70100000 Z=0.00000000 -7: X=0.83950000 Y=0.29900000 Z=0.00000000 -7: X=0.16050000 Y=0.70100000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 1.94 Z: 41.00000 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=0.40100000 Z=0.50000000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.59900000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.19520000 Z=0.50000000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.80480000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.32840000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -11: X=0.67160000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -12: X=0.32970000 Y=0.09960000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.67030000 Y=0.90040000 Z=0.00000000 -12: X=0.67030000 Y=0.09960000 Z=0.00000000 -12: X=0.32970000 Y=0.90040000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -13: X=0.16750000 Y=0.30330000 Z=0.50000000 MULT= 4 ISPLIT= 8 -13: X=0.83250000 Y=0.69670000 Z=0.50000000 -13: X=0.83250000 Y=0.30330000 Z=0.50000000 -13: X=0.16750000 Y=0.69670000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -14: X=0.16550000 Y=0.19840000 Z=0.00000000 MULT= 4 ISPLIT= 8 -14: X=0.83450000 Y=0.80160000 Z=0.00000000 -14: X=0.83450000 Y=0.19840000 Z=0.00000000 -14: X=0.16550000 Y=0.80160000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -15: X=0.00000000 Y=0.09450000 Z=0.00000000 MULT= 2 ISPLIT= 8 -15: X=0.00000000 Y=0.90550000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 O NPT= 781 R0=.000100000 RMT= 1.75 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 -17: X=0.16160000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -17: X=0.83840000 Y=0.00000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000