B LATTICE,NONEQUIV.ATOMS 6 46 Ima2 MODE OF CALC=RELA unit=bohr 27.715857 10.516515 10.114759 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 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 -2: X=0.25000000 Y=0.57050000 Z=0.45160000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.42950000 Z=0.45160000 Ga NPT= 781 R0=.000050000 RMT= 1.79 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 -3: X=0.10736000 Y=0.02700000 Z=0.49030000 MULT= 4 ISPLIT= 8 -3: X=0.89264000 Y=0.97300000 Z=0.49030000 -3: X=0.89264000 Y=0.52700000 Z=0.99030000 -3: X=0.10736000 Y=0.47300000 Z=0.99030000 Ca NPT= 781 R0=.000050000 RMT= 2.17 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14150000 Y=0.06980000 Z=0.02540000 MULT= 4 ISPLIT= 8 -4: X=0.85850000 Y=0.93020000 Z=0.02540000 -4: X=0.85850000 Y=0.56980000 Z=0.52540000 -4: X=0.14150000 Y=0.43020000 Z=0.52540000 O NPT= 781 R0=.000100000 RMT= 1.62 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=0.25000000 Y=0.62320000 Z=0.10210000 MULT= 2 ISPLIT= 8 -5: X=0.75000000 Y=0.37680000 Z=0.10210000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.51360000 Y=0.25210000 Z=0.24900000 MULT= 4 ISPLIT= 8 -6: X=0.48640000 Y=0.74790000 Z=0.24900000 -6: X=0.48640000 Y=0.75210000 Z=0.74900000 -6: X=0.51360000 Y=0.24790000 Z=0.74900000 O NPT= 781 R0=.000100000 RMT= 1.62 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000