B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 8.006770 8.006770 27.722282 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.28800000 MULT= 4 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.71200000 -1: X=0.00000000 Y=0.75000000 Z=0.53800000 -1: X=0.50000000 Y=0.75000000 Z=0.96200000 Ga NPT= 781 R0=.000050000 RMT= 2.00000 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=0.00000000 Y=0.75000000 Z=0.12500000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.25000000 Z=0.87500000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000