P LATTICE,NONEQUIV.ATOMS 8 60 Pbcn MODE OF CALC=RELA unit=bohr 20.941945 28.978950 20.032987 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.80788000 Z=0.25000000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.19212000 Z=0.75000000 -1: X=0.50000000 Y=0.30788000 Z=0.25000000 -1: X=0.50000000 Y=0.69212000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.28092000 Y=0.01943000 Z=0.40060000 MULT= 8 ISPLIT= 8 -2: X=0.71908000 Y=0.98057000 Z=0.59940000 -2: X=0.78092000 Y=0.51943000 Z=0.09940000 -2: X=0.21908000 Y=0.48057000 Z=0.90060000 -2: X=0.21908000 Y=0.51943000 Z=0.40060000 -2: X=0.78092000 Y=0.48057000 Z=0.59940000 -2: X=0.71908000 Y=0.01943000 Z=0.09940000 -2: X=0.28092000 Y=0.98057000 Z=0.90060000 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 -3: X=0.18570000 Y=0.24199000 Z=0.22163000 MULT= 8 ISPLIT= 8 -3: X=0.81430000 Y=0.75801000 Z=0.77837000 -3: X=0.68570000 Y=0.74199000 Z=0.27837000 -3: X=0.31430000 Y=0.25801000 Z=0.72163000 -3: X=0.31430000 Y=0.74199000 Z=0.22163000 -3: X=0.68570000 Y=0.25801000 Z=0.77837000 -3: X=0.81430000 Y=0.24199000 Z=0.27837000 -3: X=0.18570000 Y=0.75801000 Z=0.72163000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.11667000 Y=0.21444000 Z=0.43811000 MULT= 8 ISPLIT= 8 -4: X=0.88333000 Y=0.78556000 Z=0.56189000 -4: X=0.61667000 Y=0.71444000 Z=0.06189000 -4: X=0.38333000 Y=0.28556000 Z=0.93811000 -4: X=0.38333000 Y=0.71444000 Z=0.43811000 -4: X=0.61667000 Y=0.28556000 Z=0.56189000 -4: X=0.88333000 Y=0.21444000 Z=0.06189000 -4: X=0.11667000 Y=0.78556000 Z=0.93811000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.07959000 Y=0.37831000 Z=0.17061000 MULT= 8 ISPLIT= 8 -5: X=0.92041000 Y=0.62169000 Z=0.82939000 -5: X=0.57959000 Y=0.87831000 Z=0.32939000 -5: X=0.42041000 Y=0.12169000 Z=0.67061000 -5: X=0.42041000 Y=0.87831000 Z=0.17061000 -5: X=0.57959000 Y=0.12169000 Z=0.82939000 -5: X=0.92041000 Y=0.37831000 Z=0.32939000 -5: X=0.07959000 Y=0.62169000 Z=0.67061000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.07136000 Y=0.13526000 Z=0.09710000 MULT= 8 ISPLIT= 8 -6: X=0.92864000 Y=0.86474000 Z=0.90290000 -6: X=0.57136000 Y=0.63526000 Z=0.40290000 -6: X=0.42864000 Y=0.36474000 Z=0.59710000 -6: X=0.42864000 Y=0.63526000 Z=0.09710000 -6: X=0.57136000 Y=0.36474000 Z=0.90290000 -6: X=0.92864000 Y=0.13526000 Z=0.40290000 -6: X=0.07136000 Y=0.86474000 Z=0.59710000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.46091000 Y=0.15013000 Z=0.01259000 MULT= 8 ISPLIT= 8 -7: X=0.53909000 Y=0.84987000 Z=0.98741000 -7: X=0.96091000 Y=0.65013000 Z=0.48741000 -7: X=0.03909000 Y=0.34987000 Z=0.51259000 -7: X=0.03909000 Y=0.65013000 Z=0.01259000 -7: X=0.96091000 Y=0.34987000 Z=0.98741000 -7: X=0.53909000 Y=0.15013000 Z=0.48741000 -7: X=0.46091000 Y=0.84987000 Z=0.51259000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.03287000 Z=0.25000000 MULT= 4 ISPLIT= 8 -8: X=0.00000000 Y=0.96713000 Z=0.75000000 -8: X=0.50000000 Y=0.53287000 Z=0.25000000 -8: X=0.50000000 Y=0.46713000 Z=0.75000000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000