CXZ LATTICE,NONEQUIV.ATOMS 7 15 B2/b MODE OF CALC=RELA unit=bohr 10.716448 22.650257 20.683053 90.000000 90.000000 86.409000 ATOM -1: X=0.76150000 Y=0.34880000 Z=0.20740000 MULT= 4 ISPLIT=15 -1: X=0.23850000 Y=0.65120000 Z=0.79260000 -1: X=0.23850000 Y=0.15120000 Z=0.20740000 -1: X=0.76150000 Y=0.84880000 Z=0.79260000 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 -2: X=0.74150000 Y=0.07440000 Z=0.39450000 MULT= 4 ISPLIT=15 -2: X=0.25850000 Y=0.92560000 Z=0.60550000 -2: X=0.25850000 Y=0.42560000 Z=0.39450000 -2: X=0.74150000 Y=0.57440000 Z=0.60550000 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=0.70070000 Y=0.16290000 Z=0.00160000 MULT= 4 ISPLIT=15 -3: X=0.29930000 Y=0.83710000 Z=0.99840000 -3: X=0.29930000 Y=0.33710000 Z=0.00160000 -3: X=0.70070000 Y=0.66290000 Z=0.99840000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 Z: 31.00000 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=0.25000000 Z=0.40000000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.75000000 Z=0.60000000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -5: X=0.67800000 Y=0.13050000 Z=0.17830000 MULT= 4 ISPLIT=15 -5: X=0.32200000 Y=0.86950000 Z=0.82170000 -5: X=0.32200000 Y=0.36950000 Z=0.17830000 -5: X=0.67800000 Y=0.63050000 Z=0.82170000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.77780000 Y=0.52800000 Z=0.10020000 MULT= 4 ISPLIT=15 -6: X=0.22220000 Y=0.47200000 Z=0.89980000 -6: X=0.22220000 Y=0.97200000 Z=0.10020000 -6: X=0.77780000 Y=0.02800000 Z=0.89980000 N NPT= 781 R0=.000100000 RMT= 2.00000 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 -7: X=0.00000000 Y=0.25000000 Z=0.00680000 MULT= 2 ISPLIT=15 -7: X=0.00000000 Y=0.75000000 Z=0.99320000 N NPT= 781 R0=.000100000 RMT= 2.00000 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000