R LATTICE,NONEQUIV.ATOMS 6 148 R-3 MODE OF CALC=RELA unit=bohr 21.840511 21.840511 21.729392 90.000000 90.000000120.000000 ATOM -1: X=0.16097000 Y=0.38475000 Z=0.79415000 MULT= 6 ISPLIT= 8 -1: X=0.83903000 Y=0.61525000 Z=0.20585000 -1: X=0.38475000 Y=0.79415000 Z=0.16097000 -1: X=0.61525000 Y=0.20585000 Z=0.83903000 -1: X=0.79415000 Y=0.16097000 Z=0.38475000 -1: X=0.20585000 Y=0.83903000 Z=0.61525000 I NPT= 781 R0=.000010000 RMT= 1.81 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=0.33508000 Y=0.33508000 Z=0.33508000 MULT= 2 ISPLIT= 4 -2: X=0.66492000 Y=0.66492000 Z=0.66492000 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=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=.000010000 RMT= 2.04 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15490000 Y=0.22489000 Z=0.95330000 MULT= 6 ISPLIT= 8 -4: X=0.84510000 Y=0.77511000 Z=0.04670000 -4: X=0.22489000 Y=0.95330000 Z=0.15490000 -4: X=0.77511000 Y=0.04670000 Z=0.84510000 -4: X=0.95330000 Y=0.15490000 Z=0.22489000 -4: X=0.04670000 Y=0.84510000 Z=0.77511000 O NPT= 781 R0=.000100000 RMT= 1.56 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=0.39750000 Y=0.42939000 Z=0.81160000 MULT= 6 ISPLIT= 8 -5: X=0.60250000 Y=0.57061000 Z=0.18840000 -5: X=0.42939000 Y=0.81160000 Z=0.39750000 -5: X=0.57061000 Y=0.18840000 Z=0.60250000 -5: X=0.81160000 Y=0.39750000 Z=0.42939000 -5: X=0.18840000 Y=0.60250000 Z=0.57061000 O NPT= 781 R0=.000100000 RMT= 1.56 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 -6: X=0.60100000 Y=0.10941000 Z=0.21740000 MULT= 6 ISPLIT= 8 -6: X=0.39900000 Y=0.89059000 Z=0.78260000 -6: X=0.10941000 Y=0.21740000 Z=0.60100000 -6: X=0.89059000 Y=0.78260000 Z=0.39900000 -6: X=0.21740000 Y=0.60100000 Z=0.10941000 -6: X=0.78260000 Y=0.39900000 Z=0.89059000 O NPT= 781 R0=.000100000 RMT= 1.56 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000