P LATTICE,NONEQUIV.ATOMS 7 136 P42/mnm MODE OF CALC=RELA unit=bohr 24.647887 24.647887 10.606466 90.000000 90.000000 90.000000 ATOM -1: X=0.26254000 Y=0.73746000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.73746000 Y=0.26254000 Z=0.00000000 -1: X=0.76254000 Y=0.76254000 Z=0.50000000 -1: X=0.23746000 Y=0.23746000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.13755000 Y=0.45306000 Z=0.00000000 MULT= 8 ISPLIT=15 -2: X=0.86245000 Y=0.54694000 Z=0.00000000 -2: X=0.04694000 Y=0.63755000 Z=0.50000000 -2: X=0.95306000 Y=0.36245000 Z=0.50000000 -2: X=0.36245000 Y=0.95306000 Z=0.50000000 -2: X=0.63755000 Y=0.04694000 Z=0.50000000 -2: X=0.54694000 Y=0.86245000 Z=0.00000000 -2: X=0.45306000 Y=0.13755000 Z=0.00000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35251000 Y=0.35251000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.64749000 Y=0.64749000 Z=0.00000000 -3: X=0.14749000 Y=0.85251000 Z=0.50000000 -3: X=0.85251000 Y=0.14749000 Z=0.50000000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.02747000 Y=0.21224000 Z=0.00000000 MULT= 8 ISPLIT=15 -4: X=0.97253000 Y=0.78776000 Z=0.00000000 -4: X=0.28776000 Y=0.52747000 Z=0.50000000 -4: X=0.71224000 Y=0.47253000 Z=0.50000000 -4: X=0.47253000 Y=0.71224000 Z=0.50000000 -4: X=0.52747000 Y=0.28776000 Z=0.50000000 -4: X=0.78776000 Y=0.97253000 Z=0.00000000 -4: X=0.21224000 Y=0.02747000 Z=0.00000000 As NPT= 781 R0=.000050000 RMT= 2.00000 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT=15 -5: X=0.00000000 Y=0.50000000 Z=0.75000000 -5: X=0.50000000 Y=0.00000000 Z=0.75000000 -5: X=0.50000000 Y=0.00000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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 -6: X=0.08080000 Y=0.70790000 Z=0.00000000 MULT= 8 ISPLIT=15 -6: X=0.91920000 Y=0.29210000 Z=0.00000000 -6: X=0.79210000 Y=0.58080000 Z=0.50000000 -6: X=0.20790000 Y=0.41920000 Z=0.50000000 -6: X=0.41920000 Y=0.20790000 Z=0.50000000 -6: X=0.58080000 Y=0.79210000 Z=0.50000000 -6: X=0.29210000 Y=0.91920000 Z=0.00000000 -6: X=0.70790000 Y=0.08080000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.09200000 Y=0.27940000 Z=0.23450000 MULT=16 ISPLIT=15 -7: X=0.90800000 Y=0.72060000 Z=0.76550000 -7: X=0.22060000 Y=0.59200000 Z=0.73450000 -7: X=0.77940000 Y=0.40800000 Z=0.26550000 -7: X=0.40800000 Y=0.77940000 Z=0.73450000 -7: X=0.59200000 Y=0.22060000 Z=0.26550000 -7: X=0.90800000 Y=0.72060000 Z=0.23450000 -7: X=0.09200000 Y=0.27940000 Z=0.76550000 -7: X=0.72060000 Y=0.90800000 Z=0.23450000 -7: X=0.27940000 Y=0.09200000 Z=0.76550000 -7: X=0.77940000 Y=0.40800000 Z=0.73450000 -7: X=0.22060000 Y=0.59200000 Z=0.26550000 -7: X=0.59200000 Y=0.22060000 Z=0.73450000 -7: X=0.40800000 Y=0.77940000 Z=0.26550000 -7: X=0.27940000 Y=0.09200000 Z=0.23450000 -7: X=0.72060000 Y=0.90800000 Z=0.76550000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000