B LATTICE,NONEQUIV.ATOMS 4 229 Im-3m MODE OF CALC=RELA unit=bohr 16.191174 16.191174 16.191174 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT= 4 -1: X=0.75000000 Y=0.25000000 Z=0.25000000 -1: X=0.75000000 Y=0.75000000 Z=0.25000000 -1: X=0.25000000 Y=0.75000000 Z=0.25000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.29595000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.70405000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.29595000 Z=0.00000000 -3: X=0.00000000 Y=0.70405000 Z=0.00000000 -3: X=0.00000000 Y=0.00000000 Z=0.29595000 -3: X=0.00000000 Y=0.00000000 Z=0.70405000 Ga NPT= 781 R0=.000050000 RMT= 2.26 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 -4: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -4: X=0.75000000 Y=0.00000000 Z=0.50000000 -4: X=0.00000000 Y=0.25000000 Z=0.50000000 -4: X=0.00000000 Y=0.75000000 Z=0.50000000 -4: X=0.50000000 Y=0.00000000 Z=0.25000000 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.26 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000