F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 19.582098 24.015963 46.091554 90.000000 90.000000 90.000000 ATOM -1: X=0.14419000 Y=0.04596000 Z=0.04975000 MULT= 8 ISPLIT= 8 -1: X=0.85581000 Y=0.95404000 Z=0.95025000 -1: X=0.39419000 Y=0.29596000 Z=0.95025000 -1: X=0.10581000 Y=0.20404000 Z=0.04975000 -1: X=0.85581000 Y=0.29596000 Z=0.29975000 -1: X=0.14419000 Y=0.20404000 Z=0.20025000 -1: X=0.10581000 Y=0.04596000 Z=0.20025000 -1: X=0.39419000 Y=0.95404000 Z=0.29975000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.29444000 Y=0.23168000 Z=0.25338000 MULT= 8 ISPLIT= 8 -2: X=0.70556000 Y=0.76832000 Z=0.74662000 -2: X=0.54444000 Y=0.48168000 Z=0.74662000 -2: X=0.95556000 Y=0.01832000 Z=0.25338000 -2: X=0.70556000 Y=0.48168000 Z=0.50338000 -2: X=0.29444000 Y=0.01832000 Z=0.99662000 -2: X=0.95556000 Y=0.23168000 Z=0.99662000 -2: X=0.54444000 Y=0.76832000 Z=0.50338000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.21576000 Y=0.28296000 Z=0.32587000 MULT= 8 ISPLIT= 8 -3: X=0.78424000 Y=0.71704000 Z=0.67413000 -3: X=0.46576000 Y=0.53296000 Z=0.67413000 -3: X=0.03424000 Y=0.96704000 Z=0.32587000 -3: X=0.78424000 Y=0.53296000 Z=0.57587000 -3: X=0.21576000 Y=0.96704000 Z=0.92413000 -3: X=0.03424000 Y=0.28296000 Z=0.92413000 -3: X=0.46576000 Y=0.71704000 Z=0.57587000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03507000 Y=0.09114000 Z=0.37972000 MULT= 8 ISPLIT= 8 -4: X=0.96493000 Y=0.90886000 Z=0.62028000 -4: X=0.28507000 Y=0.34114000 Z=0.62028000 -4: X=0.21493000 Y=0.15886000 Z=0.37972000 -4: X=0.96493000 Y=0.34114000 Z=0.62972000 -4: X=0.03507000 Y=0.15886000 Z=0.87028000 -4: X=0.21493000 Y=0.09114000 Z=0.87028000 -4: X=0.28507000 Y=0.90886000 Z=0.62972000 S NPT= 781 R0=.000100000 RMT= 1.92 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000