H LATTICE,NONEQUIV.ATOMS 5 190 P-62c MODE OF CALC=RELA unit=bohr 12.748092 12.748092 24.095898 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35760000 Y=0.03610000 Z=0.25000000 MULT= 6 ISPLIT= 8 -2: X=0.67850000 Y=0.64240000 Z=0.25000000 -2: X=0.03610000 Y=0.35760000 Z=0.75000000 -2: X=0.96390000 Y=0.32150000 Z=0.25000000 -2: X=0.32150000 Y=0.96390000 Z=0.75000000 -2: X=0.64240000 Y=0.67850000 Z=0.75000000 Sb NPT= 781 R0=.000010000 RMT= 1.96 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.05401000 MULT= 4 ISPLIT= 4 -3: X=0.33333334 Y=0.66666667 Z=0.44599000 -3: X=0.66666667 Y=0.33333333 Z=0.55401000 -3: X=0.66666666 Y=0.33333333 Z=0.94599000 Sb NPT= 781 R0=.000010000 RMT= 1.96 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -4: X=0.33333333 Y=0.66666667 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.05500000 Y=0.54700000 Z=0.13900000 MULT=12 ISPLIT= 8 -5: X=0.49200000 Y=0.94500000 Z=0.36100000 -5: X=0.54700000 Y=0.05500000 Z=0.63900000 -5: X=0.45300000 Y=0.50800000 Z=0.13900000 -5: X=0.50800000 Y=0.45300000 Z=0.86100000 -5: X=0.05500000 Y=0.54700000 Z=0.36100000 -5: X=0.94500000 Y=0.49200000 Z=0.63900000 -5: X=0.49200000 Y=0.94500000 Z=0.13900000 -5: X=0.54700000 Y=0.05500000 Z=0.86100000 -5: X=0.45300000 Y=0.50800000 Z=0.36100000 -5: X=0.50800000 Y=0.45300000 Z=0.63900000 -5: X=0.94500000 Y=0.49200000 Z=0.86100000 O NPT= 781 R0=.000100000 RMT= 1.68 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000