B LATTICE,NONEQUIV.ATOMS 4 72 Ibam MODE OF CALC=RELA unit=bohr 12.723715 27.984765 12.422304 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Ga NPT= 781 R0=.000050000 RMT= 2.40 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=0.20147000 Y=0.09463000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.79853000 Y=0.90537000 Z=0.00000000 -2: X=0.79853000 Y=0.09463000 Z=0.50000000 -2: X=0.20147000 Y=0.90537000 Z=0.50000000 As NPT= 781 R0=.000050000 RMT= 2.40 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24167000 Y=0.32584000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.75833000 Y=0.67416000 Z=0.00000000 -3: X=0.75833000 Y=0.32584000 Z=0.50000000 -3: X=0.24167000 Y=0.67416000 Z=0.50000000 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=0.50000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000