B LATTICE,NONEQUIV.ATOMS 2 141 I41/amd MODE OF CALC=RELA unit=bohr 5.890465 5.890465 31.998733 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.17900000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.75000000 Z=0.82100000 -1: X=0.00000000 Y=0.75000000 Z=0.42900000 -1: X=0.50000000 Y=0.75000000 Z=0.07100000 W NPT= 781 R0=.000005000 RMT= 2.41 Z: 74.00000 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=0.02300000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.97700000 -2: X=0.00000000 Y=0.75000000 Z=0.27300000 -2: X=0.50000000 Y=0.75000000 Z=0.22700000 B NPT= 781 R0=.000100000 RMT= 1.64 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000