B LATTICE,NONEQUIV.ATOMS 4 139 I4/mmm MODE OF CALC=RELA unit=bohr 11.599517 11.599517 27.996293 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.13886000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.86114000 Ga NPT= 781 R0=.000050000 RMT= 2.37 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=0.29470000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.70530000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.29470000 Z=0.00000000 -2: X=0.00000000 Y=0.70530000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.37 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.36060000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.63940000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 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=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000