B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 16.302667 16.302667 13.437843 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.29820000 Z=0.31900000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.70180000 Z=0.68100000 -1: X=0.70180000 Y=0.00000000 Z=0.31900000 -1: X=0.29820000 Y=0.00000000 Z=0.68100000 -1: X=0.00000000 Y=0.70180000 Z=0.31900000 -1: X=0.00000000 Y=0.29820000 Z=0.68100000 -1: X=0.29820000 Y=0.00000000 Z=0.31900000 -1: X=0.70180000 Y=0.00000000 Z=0.68100000 Ga NPT= 781 R0=.000050000 RMT= 2.42 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 -2: X=0.00000000 Y=0.00000000 Z=0.21170000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.78830000 Ga NPT= 781 R0=.000050000 RMT= 2.42 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=0.20040000 Y=0.20040000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.79960000 Y=0.79960000 Z=0.00000000 -3: X=0.79960000 Y=0.20040000 Z=0.00000000 -3: X=0.20040000 Y=0.79960000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000