B LATTICE,NONEQUIV.ATOMS 6 46 Ima2 MODE OF CALC=RELA unit=bohr 28.590612 11.163368 10.765959 90.000000 90.000000 90.000000 ATOM -1: X=0.11170000 Y=0.52120000 Z=0.00510000 MULT= 4 ISPLIT= 8 -1: X=0.88830000 Y=0.47880000 Z=0.00510000 -1: X=0.88830000 Y=0.02120000 Z=0.50510000 -1: X=0.11170000 Y=0.97880000 Z=0.50510000 Sr NPT= 781 R0=.000010000 RMT= 2.34 Z: 38.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Sc NPT= 781 R0=.000050000 RMT= 2.03 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.07240000 Z=0.03200000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.92760000 Z=0.03200000 Ga NPT= 781 R0=.000050000 RMT= 1.78 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=0.01170000 Y=0.25130000 Z=0.24920000 MULT= 4 ISPLIT= 8 -4: X=0.98830000 Y=0.74870000 Z=0.24920000 -4: X=0.98830000 Y=0.75130000 Z=0.74920000 -4: X=0.01170000 Y=0.24870000 Z=0.74920000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -5: X=0.14440000 Y=0.56540000 Z=0.48960000 MULT= 4 ISPLIT= 8 -5: X=0.85560000 Y=0.43460000 Z=0.48960000 -5: X=0.85560000 Y=0.06540000 Z=0.98960000 -5: X=0.14440000 Y=0.93460000 Z=0.98960000 O NPT= 781 R0=.000100000 RMT= 1.61 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 -6: X=0.25000000 Y=0.16060000 Z=0.35380000 MULT= 2 ISPLIT= 8 -6: X=0.75000000 Y=0.83940000 Z=0.35380000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000