R LATTICE,NONEQUIV.ATOMS 9 148 R-3 MODE OF CALC=RELA unit=bohr 29.496735 29.496735 20.452501 90.000000 90.000000120.000000 ATOM -1: X=0.35891000 Y=0.03734000 Z=0.11672000 MULT= 6 ISPLIT=15 -1: X=0.64109000 Y=0.96266000 Z=0.88328000 -1: X=0.03734000 Y=0.11672000 Z=0.35891000 -1: X=0.96266000 Y=0.88328000 Z=0.64109000 -1: X=0.11672000 Y=0.35891000 Z=0.03734000 -1: X=0.88328000 Y=0.64109000 Z=0.96266000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18495000 Y=0.57668000 Z=0.72056000 MULT= 6 ISPLIT=15 -2: X=0.81505000 Y=0.42332000 Z=0.27944000 -2: X=0.57668000 Y=0.72056000 Z=0.18495000 -2: X=0.42332000 Y=0.27944000 Z=0.81505000 -2: X=0.72056000 Y=0.18495000 Z=0.57668000 -2: X=0.27944000 Y=0.81505000 Z=0.42332000 Rb NPT= 781 R0=.000010000 RMT= 2.00000 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=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 Rb NPT= 781 R0=.000010000 RMT= 2.00000 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 -4: X=0.28610000 Y=0.46891000 Z=0.94720000 MULT= 6 ISPLIT=15 -4: X=0.71390000 Y=0.53109000 Z=0.05280000 -4: X=0.46891000 Y=0.94720000 Z=0.28610000 -4: X=0.53109000 Y=0.05280000 Z=0.71390000 -4: X=0.94720000 Y=0.28610000 Z=0.46891000 -4: X=0.05280000 Y=0.71390000 Z=0.53109000 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 -5: X=0.55580000 Y=0.25291000 Z=0.32160000 MULT= 6 ISPLIT=15 -5: X=0.44420000 Y=0.74709000 Z=0.67840000 -5: X=0.25291000 Y=0.32160000 Z=0.55580000 -5: X=0.74709000 Y=0.67840000 Z=0.44420000 -5: X=0.32160000 Y=0.55580000 Z=0.25291000 -5: X=0.67840000 Y=0.44420000 Z=0.74709000 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 -6: X=0.45070000 Y=0.85651000 Z=0.97770000 MULT= 6 ISPLIT=15 -6: X=0.54930000 Y=0.14349000 Z=0.02230000 -6: X=0.85651000 Y=0.97770000 Z=0.45070000 -6: X=0.14349000 Y=0.02230000 Z=0.54930000 -6: X=0.97770000 Y=0.45070000 Z=0.85651000 -6: X=0.02230000 Y=0.54930000 Z=0.14349000 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 -7: X=0.21090000 Y=0.95701000 Z=0.84250000 MULT= 6 ISPLIT=15 -7: X=0.78910000 Y=0.04299000 Z=0.15750000 -7: X=0.95701000 Y=0.84250000 Z=0.21090000 -7: X=0.04299000 Y=0.15750000 Z=0.78910000 -7: X=0.84250000 Y=0.21090000 Z=0.95701000 -7: X=0.15750000 Y=0.78910000 Z=0.04299000 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 -8: X=0.30100000 Y=0.24939000 Z=0.08750000 MULT= 6 ISPLIT=15 -8: X=0.69900000 Y=0.75061000 Z=0.91250000 -8: X=0.24939000 Y=0.08750000 Z=0.30100000 -8: X=0.75061000 Y=0.91250000 Z=0.69900000 -8: X=0.08750000 Y=0.30100000 Z=0.24939000 -8: X=0.91250000 Y=0.69900000 Z=0.75061000 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 -9: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 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