CXY LATTICE,NONEQUIV.ATOMS 7 63 Cmcm MODE OF CALC=RELA unit=bohr 22.191810 16.454979 10.967593 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.80450000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.19550000 Z=0.75000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.20760000 Y=0.08190000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.79240000 Y=0.91810000 Z=0.75000000 -2: X=0.79240000 Y=0.08190000 Z=0.25000000 -2: X=0.20760000 Y=0.91810000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 1.79 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 -3: X=0.10490000 Y=0.38990000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.89510000 Y=0.61010000 Z=0.75000000 -3: X=0.89510000 Y=0.38990000 Z=0.25000000 -3: X=0.10490000 Y=0.61010000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.19 Z: 5.00000 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=0.32140000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.67860000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -5: X=0.19930000 Y=0.29690000 Z=0.25000000 MULT= 4 ISPLIT= 8 -5: X=0.80070000 Y=0.70310000 Z=0.75000000 -5: X=0.80070000 Y=0.29690000 Z=0.25000000 -5: X=0.19930000 Y=0.70310000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.37090000 Y=0.04390000 Z=0.25000000 MULT= 4 ISPLIT= 8 -6: X=0.62910000 Y=0.95610000 Z=0.75000000 -6: X=0.62910000 Y=0.04390000 Z=0.25000000 -6: X=0.37090000 Y=0.95610000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.13700000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.86300000 Y=0.00000000 Z=0.00000000 -7: X=0.13700000 Y=0.00000000 Z=0.50000000 -7: X=0.86300000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000