P LATTICE,NONEQUIV.ATOMS 11 11 P21/m MODE OF CALC=RELA unit=bohr 12.854862 12.850138 28.774860 90.000000 90.000000119.584000 ATOM -1: X=0.42230000 Y=0.42210000 Z=0.13930000 MULT= 4 ISPLIT= 8 -1: X=0.57770000 Y=0.57790000 Z=0.86070000 -1: X=0.57770000 Y=0.57790000 Z=0.63930000 -1: X=0.42230000 Y=0.42210000 Z=0.36070000 Te NPT= 781 R0=.000010000 RMT= 1.89 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.71120000 Y=0.02370000 Z=0.08770000 MULT= 4 ISPLIT= 8 -2: X=0.28880000 Y=0.97630000 Z=0.91230000 -2: X=0.28880000 Y=0.97630000 Z=0.58770000 -2: X=0.71120000 Y=0.02370000 Z=0.41230000 Te NPT= 781 R0=.000010000 RMT= 1.89 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.02370000 Y=0.71090000 Z=0.08780000 MULT= 4 ISPLIT= 8 -3: X=0.97630000 Y=0.28910000 Z=0.91220000 -3: X=0.97630000 Y=0.28910000 Z=0.58780000 -3: X=0.02370000 Y=0.71090000 Z=0.41220000 Te NPT= 781 R0=.000010000 RMT= 1.89 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03400000 Y=0.36200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.96600000 Y=0.63800000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.36500000 Y=0.03000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.63500000 Y=0.97000000 Z=0.75000000 Cl NPT= 781 R0=.000100000 RMT= 2.50000 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.55900000 Y=0.57300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.44100000 Y=0.42700000 Z=0.75000000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -7: X=0.70300000 Y=0.46000000 Z=0.09700000 MULT= 4 ISPLIT= 8 -7: X=0.29700000 Y=0.54000000 Z=0.90300000 -7: X=0.29700000 Y=0.54000000 Z=0.59700000 -7: X=0.70300000 Y=0.46000000 Z=0.40300000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -8: X=0.46200000 Y=0.69600000 Z=0.09460000 MULT= 4 ISPLIT= 8 -8: X=0.53800000 Y=0.30400000 Z=0.90540000 -8: X=0.53800000 Y=0.30400000 Z=0.59460000 -8: X=0.46200000 Y=0.69600000 Z=0.40540000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -9: X=0.01200000 Y=0.30900000 Z=0.03650000 MULT= 4 ISPLIT= 8 -9: X=0.98800000 Y=0.69100000 Z=0.96350000 -9: X=0.98800000 Y=0.69100000 Z=0.53650000 -9: X=0.01200000 Y=0.30900000 Z=0.46350000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -10: X=0.31400000 Y=0.00600000 Z=0.03540000 MULT= 4 ISPLIT= 8 -10: X=0.68600000 Y=0.99400000 Z=0.96460000 -10: X=0.68600000 Y=0.99400000 Z=0.53540000 -10: X=0.31400000 Y=0.00600000 Z=0.46460000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -11: X=0.07500000 Y=0.07800000 Z=0.61460000 MULT= 4 ISPLIT= 8 -11: X=0.92500000 Y=0.92200000 Z=0.38540000 -11: X=0.92500000 Y=0.92200000 Z=0.11460000 -11: X=0.07500000 Y=0.07800000 Z=0.88540000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000