B LATTICE,NONEQUIV.ATOMS 4 121 I-42m MODE OF CALC=RELA unit=bohr 18.505143 18.505143 9.117173 90.000000 90.000000 90.000000 ATOM -1: X=0.09256000 Y=0.09256000 Z=0.23378000 MULT= 4 ISPLIT= 8 -1: X=0.09256000 Y=0.90744000 Z=0.76622000 -1: X=0.90744000 Y=0.90744000 Z=0.23378000 -1: X=0.90744000 Y=0.09256000 Z=0.76622000 Mo NPT= 781 R0=.000010000 RMT= 2.41 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.29874000 Y=0.29874000 Z=0.23363000 MULT= 4 ISPLIT= 8 -2: X=0.29874000 Y=0.70126000 Z=0.76637000 -2: X=0.70126000 Y=0.70126000 Z=0.23363000 -2: X=0.70126000 Y=0.29874000 Z=0.76637000 Mo NPT= 781 R0=.000010000 RMT= 2.41 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.35500000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.64500000 Z=0.00000000 -3: X=0.64500000 Y=0.00000000 Z=0.00000000 -3: X=0.00000000 Y=0.35500000 Z=0.00000000 Mo NPT= 781 R0=.000010000 RMT= 2.41 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.29134000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.70866000 Z=0.50000000 -4: X=0.70866000 Y=0.00000000 Z=0.50000000 -4: X=0.00000000 Y=0.29134000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.06 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000