P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 23.088674 23.088674 23.088674 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.17160000 Y=0.31640000 Z=0.42990000 MULT=24 ISPLIT= 8 -2: X=0.82840000 Y=0.68360000 Z=0.57010000 -2: X=0.32840000 Y=0.68360000 Z=0.92990000 -2: X=0.67160000 Y=0.31640000 Z=0.07010000 -2: X=0.67160000 Y=0.18360000 Z=0.57010000 -2: X=0.32840000 Y=0.81640000 Z=0.42990000 -2: X=0.42990000 Y=0.17160000 Z=0.31640000 -2: X=0.57010000 Y=0.82840000 Z=0.68360000 -2: X=0.82840000 Y=0.81640000 Z=0.07010000 -2: X=0.17160000 Y=0.18360000 Z=0.92990000 -2: X=0.07010000 Y=0.82840000 Z=0.81640000 -2: X=0.92990000 Y=0.17160000 Z=0.18360000 -2: X=0.92990000 Y=0.32840000 Z=0.68360000 -2: X=0.07010000 Y=0.67160000 Z=0.31640000 -2: X=0.57010000 Y=0.67160000 Z=0.18360000 -2: X=0.42990000 Y=0.32840000 Z=0.81640000 -2: X=0.31640000 Y=0.42990000 Z=0.17160000 -2: X=0.68360000 Y=0.57010000 Z=0.82840000 -2: X=0.18360000 Y=0.57010000 Z=0.67160000 -2: X=0.81640000 Y=0.42990000 Z=0.32840000 -2: X=0.81640000 Y=0.07010000 Z=0.82840000 -2: X=0.18360000 Y=0.92990000 Z=0.17160000 -2: X=0.68360000 Y=0.92990000 Z=0.32840000 -2: X=0.31640000 Y=0.07010000 Z=0.67160000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.19 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.16770000 Y=0.16770000 Z=0.16770000 MULT= 8 ISPLIT= 4 -4: X=0.83230000 Y=0.83230000 Z=0.83230000 -4: X=0.33230000 Y=0.83230000 Z=0.66770000 -4: X=0.66770000 Y=0.16770000 Z=0.33230000 -4: X=0.66770000 Y=0.33230000 Z=0.83230000 -4: X=0.33230000 Y=0.66770000 Z=0.16770000 -4: X=0.83230000 Y=0.66770000 Z=0.33230000 -4: X=0.16770000 Y=0.33230000 Z=0.66770000 Cl NPT= 781 R0=.000100000 RMT= 2.19 Z: 17.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.04330000 Y=0.44860000 Z=0.19550000 MULT=24 ISPLIT= 8 -5: X=0.95670000 Y=0.55140000 Z=0.80450000 -5: X=0.45670000 Y=0.55140000 Z=0.69550000 -5: X=0.54330000 Y=0.44860000 Z=0.30450000 -5: X=0.54330000 Y=0.05140000 Z=0.80450000 -5: X=0.45670000 Y=0.94860000 Z=0.19550000 -5: X=0.19550000 Y=0.04330000 Z=0.44860000 -5: X=0.80450000 Y=0.95670000 Z=0.55140000 -5: X=0.95670000 Y=0.94860000 Z=0.30450000 -5: X=0.04330000 Y=0.05140000 Z=0.69550000 -5: X=0.30450000 Y=0.95670000 Z=0.94860000 -5: X=0.69550000 Y=0.04330000 Z=0.05140000 -5: X=0.69550000 Y=0.45670000 Z=0.55140000 -5: X=0.30450000 Y=0.54330000 Z=0.44860000 -5: X=0.80450000 Y=0.54330000 Z=0.05140000 -5: X=0.19550000 Y=0.45670000 Z=0.94860000 -5: X=0.44860000 Y=0.19550000 Z=0.04330000 -5: X=0.55140000 Y=0.80450000 Z=0.95670000 -5: X=0.05140000 Y=0.80450000 Z=0.54330000 -5: X=0.94860000 Y=0.19550000 Z=0.45670000 -5: X=0.94860000 Y=0.30450000 Z=0.95670000 -5: X=0.05140000 Y=0.69550000 Z=0.04330000 -5: X=0.55140000 Y=0.69550000 Z=0.45670000 -5: X=0.44860000 Y=0.30450000 Z=0.54330000 Cl NPT= 781 R0=.000100000 RMT= 2.19 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000