R LATTICE,NONEQUIV.ATOMS 9 167 R-3c MODE OF CALC=RELA unit=bohr 18.519317 18.519317110.038750 90.000000 90.000000120.000000 ATOM -1: X=0.11500000 Y=0.11500000 Z=0.11500000 MULT= 4 ISPLIT= 4 -1: X=0.88500000 Y=0.88500000 Z=0.88500000 -1: X=0.61500000 Y=0.61500000 Z=0.61500000 -1: X=0.38500000 Y=0.38500000 Z=0.38500000 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=0.18600000 Y=0.00100000 Z=0.87300000 MULT=12 ISPLIT= 8 -2: X=0.81400000 Y=0.99900000 Z=0.12700000 -2: X=0.00100000 Y=0.87300000 Z=0.18600000 -2: X=0.99900000 Y=0.12700000 Z=0.81400000 -2: X=0.68600000 Y=0.37300000 Z=0.50100000 -2: X=0.31400000 Y=0.62700000 Z=0.49900000 -2: X=0.87300000 Y=0.18600000 Z=0.00100000 -2: X=0.12700000 Y=0.81400000 Z=0.99900000 -2: X=0.37300000 Y=0.50100000 Z=0.68600000 -2: X=0.62700000 Y=0.49900000 Z=0.31400000 -2: X=0.50100000 Y=0.68600000 Z=0.37300000 -2: X=0.49900000 Y=0.31400000 Z=0.62700000 Mo NPT= 781 R0=.000010000 RMT= 2.34 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37100000 Y=0.21100000 Z=0.05100000 MULT=12 ISPLIT= 8 -3: X=0.62900000 Y=0.78900000 Z=0.94900000 -3: X=0.21100000 Y=0.05100000 Z=0.37100000 -3: X=0.78900000 Y=0.94900000 Z=0.62900000 -3: X=0.87100000 Y=0.55100000 Z=0.71100000 -3: X=0.12900000 Y=0.44900000 Z=0.28900000 -3: X=0.05100000 Y=0.37100000 Z=0.21100000 -3: X=0.94900000 Y=0.62900000 Z=0.78900000 -3: X=0.55100000 Y=0.71100000 Z=0.87100000 -3: X=0.44900000 Y=0.28900000 Z=0.12900000 -3: X=0.71100000 Y=0.87100000 Z=0.55100000 -3: X=0.28900000 Y=0.12900000 Z=0.44900000 Mo NPT= 781 R0=.000010000 RMT= 2.34 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.40800000 Y=0.09200000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.59200000 Y=0.90800000 Z=0.75000000 -4: X=0.09200000 Y=0.25000000 Z=0.40800000 -4: X=0.90800000 Y=0.75000000 Z=0.59200000 -4: X=0.25000000 Y=0.40800000 Z=0.09200000 -4: X=0.75000000 Y=0.59200000 Z=0.90800000 Mo NPT= 781 R0=.000010000 RMT= 2.34 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.05700000 Y=0.30100000 Z=0.69300000 MULT=12 ISPLIT= 8 -5: X=0.94300000 Y=0.69900000 Z=0.30700000 -5: X=0.30100000 Y=0.69300000 Z=0.05700000 -5: X=0.69900000 Y=0.30700000 Z=0.94300000 -5: X=0.55700000 Y=0.19300000 Z=0.80100000 -5: X=0.44300000 Y=0.80700000 Z=0.19900000 -5: X=0.69300000 Y=0.05700000 Z=0.30100000 -5: X=0.30700000 Y=0.94300000 Z=0.69900000 -5: X=0.19300000 Y=0.80100000 Z=0.55700000 -5: X=0.80700000 Y=0.19900000 Z=0.44300000 -5: X=0.80100000 Y=0.55700000 Z=0.19300000 -5: X=0.19900000 Y=0.44300000 Z=0.80700000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.53300000 Y=0.92100000 Z=0.18800000 MULT=12 ISPLIT= 8 -6: X=0.46700000 Y=0.07900000 Z=0.81200000 -6: X=0.92100000 Y=0.18800000 Z=0.53300000 -6: X=0.07900000 Y=0.81200000 Z=0.46700000 -6: X=0.03300000 Y=0.68800000 Z=0.42100000 -6: X=0.96700000 Y=0.31200000 Z=0.57900000 -6: X=0.18800000 Y=0.53300000 Z=0.92100000 -6: X=0.81200000 Y=0.46700000 Z=0.07900000 -6: X=0.68800000 Y=0.42100000 Z=0.03300000 -6: X=0.31200000 Y=0.57900000 Z=0.96700000 -6: X=0.42100000 Y=0.03300000 Z=0.68800000 -6: X=0.57900000 Y=0.96700000 Z=0.31200000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.94300000 Y=0.55700000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.05700000 Y=0.44300000 Z=0.75000000 -7: X=0.55700000 Y=0.25000000 Z=0.94300000 -7: X=0.44300000 Y=0.75000000 Z=0.05700000 -7: X=0.25000000 Y=0.94300000 Z=0.55700000 -7: X=0.75000000 Y=0.05700000 Z=0.44300000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.05500000 Y=0.05500000 Z=0.05500000 MULT= 4 ISPLIT= 4 -8: X=0.94500000 Y=0.94500000 Z=0.94500000 -8: X=0.55500000 Y=0.55500000 Z=0.55500000 -8: X=0.44500000 Y=0.44500000 Z=0.44500000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.17500000 Y=0.17500000 Z=0.17500000 MULT= 4 ISPLIT= 4 -9: X=0.82500000 Y=0.82500000 Z=0.82500000 -9: X=0.67500000 Y=0.67500000 Z=0.67500000 -9: X=0.32500000 Y=0.32500000 Z=0.32500000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000