P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 16.073444 12.621103 22.116221 90.000000 90.000000 90.000000 ATOM -1: X=0.22200000 Y=0.25000000 Z=0.07900000 MULT= 4 ISPLIT= 8 -1: X=0.77800000 Y=0.75000000 Z=0.92100000 -1: X=0.72200000 Y=0.25000000 Z=0.42100000 -1: X=0.27800000 Y=0.75000000 Z=0.57900000 Te NPT= 781 R0=.000010000 RMT= 1.83 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 -2: X=0.17200000 Y=0.25000000 Z=0.41470000 MULT= 4 ISPLIT= 8 -2: X=0.82800000 Y=0.75000000 Z=0.58530000 -2: X=0.67200000 Y=0.25000000 Z=0.08530000 -2: X=0.32800000 Y=0.75000000 Z=0.91470000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.49500000 Y=0.25000000 Z=0.71570000 MULT= 4 ISPLIT= 8 -3: X=0.50500000 Y=0.75000000 Z=0.28430000 -3: X=0.99500000 Y=0.25000000 Z=0.78430000 -3: X=0.00500000 Y=0.75000000 Z=0.21570000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.28500000 Y=0.01800000 Z=0.15300000 MULT= 8 ISPLIT= 8 -4: X=0.71500000 Y=0.98200000 Z=0.84700000 -4: X=0.78500000 Y=0.01800000 Z=0.34700000 -4: X=0.21500000 Y=0.98200000 Z=0.65300000 -4: X=0.21500000 Y=0.51800000 Z=0.65300000 -4: X=0.78500000 Y=0.48200000 Z=0.34700000 -4: X=0.71500000 Y=0.51800000 Z=0.84700000 -4: X=0.28500000 Y=0.48200000 Z=0.15300000 O NPT= 781 R0=.000100000 RMT= 1.57 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=0.80700000 Y=0.25000000 Z=0.56300000 MULT= 4 ISPLIT= 8 -5: X=0.19300000 Y=0.75000000 Z=0.43700000 -5: X=0.30700000 Y=0.25000000 Z=0.93700000 -5: X=0.69300000 Y=0.75000000 Z=0.06300000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00900000 Y=0.25000000 Z=0.07000000 MULT= 4 ISPLIT= 8 -6: X=0.99100000 Y=0.75000000 Z=0.93000000 -6: X=0.50900000 Y=0.25000000 Z=0.43000000 -6: X=0.49100000 Y=0.75000000 Z=0.57000000 O NPT= 781 R0=.000100000 RMT= 1.57 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000