P LATTICE,NONEQUIV.ATOMS 7 61 Pbca MODE OF CALC=RELA unit=bohr 12.614678 44.601316 18.411602 90.000000 90.000000 90.000000 ATOM -1: X=0.03340000 Y=0.36880000 Z=0.17350000 MULT= 8 ISPLIT= 8 -1: X=0.96660000 Y=0.63120000 Z=0.82650000 -1: X=0.53340000 Y=0.36880000 Z=0.32650000 -1: X=0.46660000 Y=0.63120000 Z=0.67350000 -1: X=0.46660000 Y=0.86880000 Z=0.17350000 -1: X=0.53340000 Y=0.13120000 Z=0.82650000 -1: X=0.96660000 Y=0.86880000 Z=0.32650000 -1: X=0.03340000 Y=0.13120000 Z=0.67350000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34760000 Y=0.43170000 Z=0.16850000 MULT= 8 ISPLIT= 8 -2: X=0.65240000 Y=0.56830000 Z=0.83150000 -2: X=0.84760000 Y=0.43170000 Z=0.33150000 -2: X=0.15240000 Y=0.56830000 Z=0.66850000 -2: X=0.15240000 Y=0.93170000 Z=0.16850000 -2: X=0.84760000 Y=0.06830000 Z=0.83150000 -2: X=0.65240000 Y=0.93170000 Z=0.33150000 -2: X=0.34760000 Y=0.06830000 Z=0.66850000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26690000 Y=0.29780000 Z=0.27240000 MULT= 8 ISPLIT= 8 -3: X=0.73310000 Y=0.70220000 Z=0.72760000 -3: X=0.76690000 Y=0.29780000 Z=0.22760000 -3: X=0.23310000 Y=0.70220000 Z=0.77240000 -3: X=0.23310000 Y=0.79780000 Z=0.27240000 -3: X=0.76690000 Y=0.20220000 Z=0.72760000 -3: X=0.73310000 Y=0.79780000 Z=0.22760000 -3: X=0.26690000 Y=0.20220000 Z=0.77240000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.04990000 Y=0.15920000 Z=0.41820000 MULT= 8 ISPLIT= 8 -4: X=0.95010000 Y=0.84080000 Z=0.58180000 -4: X=0.54990000 Y=0.15920000 Z=0.08180000 -4: X=0.45010000 Y=0.84080000 Z=0.91820000 -4: X=0.45010000 Y=0.65920000 Z=0.41820000 -4: X=0.54990000 Y=0.34080000 Z=0.58180000 -4: X=0.95010000 Y=0.65920000 Z=0.08180000 -4: X=0.04990000 Y=0.34080000 Z=0.91820000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37180000 Y=0.08740000 Z=0.04040000 MULT= 8 ISPLIT= 8 -5: X=0.62820000 Y=0.91260000 Z=0.95960000 -5: X=0.87180000 Y=0.08740000 Z=0.45960000 -5: X=0.12820000 Y=0.91260000 Z=0.54040000 -5: X=0.12820000 Y=0.58740000 Z=0.04040000 -5: X=0.87180000 Y=0.41260000 Z=0.95960000 -5: X=0.62820000 Y=0.58740000 Z=0.45960000 -5: X=0.37180000 Y=0.41260000 Z=0.54040000 S NPT= 781 R0=.000100000 RMT= 1.98 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.04330000 Y=0.19850000 Z=0.07200000 MULT= 8 ISPLIT= 8 -6: X=0.95670000 Y=0.80150000 Z=0.92800000 -6: X=0.54330000 Y=0.19850000 Z=0.42800000 -6: X=0.45670000 Y=0.80150000 Z=0.57200000 -6: X=0.45670000 Y=0.69850000 Z=0.07200000 -6: X=0.54330000 Y=0.30150000 Z=0.92800000 -6: X=0.95670000 Y=0.69850000 Z=0.42800000 -6: X=0.04330000 Y=0.30150000 Z=0.57200000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.31030000 Y=0.03440000 Z=0.35670000 MULT= 8 ISPLIT= 8 -7: X=0.68970000 Y=0.96560000 Z=0.64330000 -7: X=0.81030000 Y=0.03440000 Z=0.14330000 -7: X=0.18970000 Y=0.96560000 Z=0.85670000 -7: X=0.18970000 Y=0.53440000 Z=0.35670000 -7: X=0.81030000 Y=0.46560000 Z=0.64330000 -7: X=0.68970000 Y=0.53440000 Z=0.14330000 -7: X=0.31030000 Y=0.46560000 Z=0.85670000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000