B LATTICE,NONEQUIV.ATOMS 2 204 Im-3 MODE OF CALC=RELA unit=bohr 13.533841 13.533841 13.533841 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 4 ISPLIT=15 -1: X=0.75000000 Y=0.75000000 Z=0.25000000 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 -1: X=0.75000000 Y=0.25000000 Z=0.75000000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 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=0.19360000 Z=0.30000000 MULT=12 ISPLIT=15 -2: X=0.00000000 Y=0.80640000 Z=0.70000000 -2: X=0.00000000 Y=0.80640000 Z=0.30000000 -2: X=0.00000000 Y=0.19360000 Z=0.70000000 -2: X=0.30000000 Y=0.00000000 Z=0.19360000 -2: X=0.70000000 Y=0.00000000 Z=0.80640000 -2: X=0.70000000 Y=0.00000000 Z=0.19360000 -2: X=0.30000000 Y=0.00000000 Z=0.80640000 -2: X=0.19360000 Y=0.30000000 Z=0.00000000 -2: X=0.80640000 Y=0.70000000 Z=0.00000000 -2: X=0.19360000 Y=0.70000000 Z=0.00000000 -2: X=0.80640000 Y=0.30000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000