P LATTICE,NONEQUIV.ATOMS 7 60 Pbcn MODE OF CALC=RELA unit=bohr 30.031528 18.797106 17.345796 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.36697000 Y=0.35876000 Z=0.31069000 MULT= 8 ISPLIT= 8 -2: X=0.63303000 Y=0.64124000 Z=0.68931000 -2: X=0.86697000 Y=0.85876000 Z=0.18931000 -2: X=0.13303000 Y=0.14124000 Z=0.81069000 -2: X=0.13303000 Y=0.85876000 Z=0.31069000 -2: X=0.86697000 Y=0.14124000 Z=0.68931000 -2: X=0.63303000 Y=0.35876000 Z=0.18931000 -2: X=0.36697000 Y=0.64124000 Z=0.81069000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.25163000 Y=0.24595000 Z=0.00933000 MULT= 8 ISPLIT= 8 -3: X=0.74837000 Y=0.75405000 Z=0.99067000 -3: X=0.75163000 Y=0.74595000 Z=0.49067000 -3: X=0.24837000 Y=0.25405000 Z=0.50933000 -3: X=0.24837000 Y=0.74595000 Z=0.00933000 -3: X=0.75163000 Y=0.25405000 Z=0.99067000 -3: X=0.74837000 Y=0.24595000 Z=0.49067000 -3: X=0.25163000 Y=0.75405000 Z=0.50933000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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=0.00000000 Y=0.42730000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.57270000 Z=0.75000000 -4: X=0.50000000 Y=0.92730000 Z=0.25000000 -4: X=0.50000000 Y=0.07270000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.11290000 Y=0.16980000 Z=0.24210000 MULT= 8 ISPLIT= 8 -5: X=0.88710000 Y=0.83020000 Z=0.75790000 -5: X=0.61290000 Y=0.66980000 Z=0.25790000 -5: X=0.38710000 Y=0.33020000 Z=0.74210000 -5: X=0.38710000 Y=0.66980000 Z=0.24210000 -5: X=0.61290000 Y=0.33020000 Z=0.75790000 -5: X=0.88710000 Y=0.16980000 Z=0.25790000 -5: X=0.11290000 Y=0.83020000 Z=0.74210000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.47130000 Y=0.18070000 Z=0.05900000 MULT= 8 ISPLIT= 8 -6: X=0.52870000 Y=0.81930000 Z=0.94100000 -6: X=0.97130000 Y=0.68070000 Z=0.44100000 -6: X=0.02870000 Y=0.31930000 Z=0.55900000 -6: X=0.02870000 Y=0.68070000 Z=0.05900000 -6: X=0.97130000 Y=0.31930000 Z=0.94100000 -6: X=0.52870000 Y=0.18070000 Z=0.44100000 -6: X=0.47130000 Y=0.81930000 Z=0.55900000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.31090000 Y=0.01130000 Z=0.27400000 MULT= 8 ISPLIT= 8 -7: X=0.68910000 Y=0.98870000 Z=0.72600000 -7: X=0.81090000 Y=0.51130000 Z=0.22600000 -7: X=0.18910000 Y=0.48870000 Z=0.77400000 -7: X=0.18910000 Y=0.51130000 Z=0.27400000 -7: X=0.81090000 Y=0.48870000 Z=0.72600000 -7: X=0.68910000 Y=0.01130000 Z=0.22600000 -7: X=0.31090000 Y=0.98870000 Z=0.77400000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000