H LATTICE,NONEQUIV.ATOMS 4 150 P321 MODE OF CALC=RELA unit=bohr 12.358809 12.358809 7.653391 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.38500000 MULT= 2 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.61500000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 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=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.60000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -3: X=0.00000000 Y=0.60000000 Z=0.00000000 -3: X=0.40000000 Y=0.40000000 Z=0.00000000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 3 ISPLIT=15 -4: X=0.00000000 Y=0.25000000 Z=0.50000000 -4: X=0.75000000 Y=0.75000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000