CXY LATTICE,NONEQUIV.ATOMS 7 36 Cmc21 MODE OF CALC=RELA unit=bohr 19.747638 24.982179 12.188734 90.000000 90.000000 90.000000 ATOM -1: X=0.18500000 Y=0.11000000 Z=0.38600000 MULT= 4 ISPLIT= 8 -1: X=0.81500000 Y=0.89000000 Z=0.88600000 -1: X=0.81500000 Y=0.11000000 Z=0.38600000 -1: X=0.18500000 Y=0.89000000 Z=0.88600000 Y NPT= 781 R0=.000010000 RMT= 2.16 Z: 39.00000 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=0.40200000 Z=0.33900000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.59800000 Z=0.83900000 Y NPT= 781 R0=.000010000 RMT= 2.16 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.20200000 Z=0.71300000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.79800000 Z=0.21300000 Ga NPT= 781 R0=.000050000 RMT= 2.23 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.34200000 Y=0.23200000 Z=0.02900000 MULT= 4 ISPLIT= 8 -4: X=0.65800000 Y=0.76800000 Z=0.52900000 -4: X=0.65800000 Y=0.23200000 Z=0.02900000 -4: X=0.34200000 Y=0.76800000 Z=0.52900000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.16300000 Y=0.46900000 Z=0.03900000 MULT= 4 ISPLIT= 8 -5: X=0.83700000 Y=0.53100000 Z=0.53900000 -5: X=0.83700000 Y=0.46900000 Z=0.03900000 -5: X=0.16300000 Y=0.53100000 Z=0.53900000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 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=0.22000000 Z=0.06500000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.78000000 Z=0.56500000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.04300000 Z=0.56000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.95700000 Z=0.06000000 S NPT= 781 R0=.000100000 RMT= 1.86 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000