R LATTICE,NONEQUIV.ATOMS 11 146 R3 MODE OF CALC=RELA unit=bohr 23.054659 23.054659 34.393013 90.000000 90.000000120.000000 ATOM -1: X=0.23400000 Y=0.92400000 Z=0.97100000 MULT= 3 ISPLIT= 8 -1: X=0.92400000 Y=0.97100000 Z=0.23400000 -1: X=0.97100000 Y=0.23400000 Z=0.92400000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.55700000 Y=0.59999000 Z=0.88000000 MULT= 3 ISPLIT= 8 -2: X=0.59999000 Y=0.88000000 Z=0.55700000 -2: X=0.88000000 Y=0.55700000 Z=0.59999000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.54300000 Y=0.21600000 Z=0.24300000 MULT= 3 ISPLIT= 8 -3: X=0.21600000 Y=0.24300000 Z=0.54300000 -3: X=0.24300000 Y=0.54300000 Z=0.21600000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.62700000 Y=0.98999000 Z=0.96300000 MULT= 3 ISPLIT= 8 -4: X=0.98999000 Y=0.96300000 Z=0.62700000 -4: X=0.96300000 Y=0.62700000 Z=0.98999000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.66000000 Y=0.61900000 Z=0.29900000 MULT= 3 ISPLIT= 8 -5: X=0.61900000 Y=0.29900000 Z=0.66000000 -5: X=0.29900000 Y=0.66000000 Z=0.61900000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.32900000 Y=0.28800000 Z=0.95900000 MULT= 3 ISPLIT= 8 -6: X=0.28800000 Y=0.95900000 Z=0.32900000 -6: X=0.95900000 Y=0.32900000 Z=0.28800000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.43100000 Y=0.10899000 Z=0.78200000 MULT= 3 ISPLIT= 8 -7: X=0.10899000 Y=0.78200000 Z=0.43100000 -7: X=0.78200000 Y=0.43100000 Z=0.10899000 S NPT= 781 R0=.000100000 RMT= 2.06 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 -8: X=0.14200000 Y=0.47199000 Z=0.80100000 MULT= 3 ISPLIT= 8 -8: X=0.47199000 Y=0.80100000 Z=0.14200000 -8: X=0.80100000 Y=0.14200000 Z=0.47199000 S NPT= 781 R0=.000100000 RMT= 2.06 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 -9: X=0.80500000 Y=0.80500000 Z=0.80500000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 2.06 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 -10: X=0.48100000 Y=0.48100000 Z=0.48100000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 2.06 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 -11: X=0.14700000 Y=0.14700000 Z=0.14700000 MULT= 1 ISPLIT= 4 S NPT= 781 R0=.000100000 RMT= 2.06 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000