B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 7.303792 7.303792 38.852769 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.04000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.96000000 -1: X=0.00000000 Y=0.75000000 Z=0.29000000 -1: X=0.50000000 Y=0.75000000 Z=0.21000000 Ga NPT= 781 R0=.000050000 RMT= 2.38 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=0.25000000 Z=0.17600000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.82400000 -2: X=0.00000000 Y=0.75000000 Z=0.42600000 -2: X=0.50000000 Y=0.75000000 Z=0.07400000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000