B LATTICE,NONEQUIV.ATOMS 2 220 I-43d MODE OF CALC=RELA unit=bohr 15.155604 15.155604 15.155604 90.000000 90.000000 90.000000 ATOM -1: X=0.05000000 Y=0.05000000 Z=0.05000000 MULT= 8 ISPLIT=15 -1: X=0.30000000 Y=0.70000000 Z=0.20000000 -1: X=0.05000000 Y=0.95000000 Z=0.45000000 -1: X=0.95000000 Y=0.45000000 Z=0.05000000 -1: X=0.20000000 Y=0.70000000 Z=0.80000000 -1: X=0.20000000 Y=0.30000000 Z=0.70000000 -1: X=0.95000000 Y=0.55000000 Z=0.45000000 -1: X=0.30000000 Y=0.30000000 Z=0.30000000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29000000 Y=0.00000000 Z=0.25000000 MULT=12 ISPLIT=15 -2: X=0.25000000 Y=0.46000000 Z=0.00000000 -2: X=0.25000000 Y=0.29000000 Z=0.00000000 -2: X=0.71000000 Y=0.50000000 Z=0.25000000 -2: X=0.54000000 Y=0.50000000 Z=0.25000000 -2: X=0.25000000 Y=0.54000000 Z=0.50000000 -2: X=0.75000000 Y=0.21000000 Z=0.00000000 -2: X=0.96000000 Y=0.50000000 Z=0.75000000 -2: X=0.00000000 Y=0.25000000 Z=0.46000000 -2: X=0.00000000 Y=0.25000000 Z=0.29000000 -2: X=0.00000000 Y=0.75000000 Z=0.04000000 -2: X=0.00000000 Y=0.75000000 Z=0.21000000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000