P LATTICE,NONEQUIV.ATOMS 6 58 Pnnm MODE OF CALC=RELA unit=bohr 14.093578 18.128143 11.606698 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.72 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.43490000 Y=0.25615000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.56510000 Y=0.74385000 Z=0.00000000 -2: X=0.06510000 Y=0.75615000 Z=0.50000000 -2: X=0.93490000 Y=0.24385000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 1.35 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=0.47330000 Y=0.15470000 Z=0.18420000 MULT= 8 ISPLIT= 8 -3: X=0.52670000 Y=0.84530000 Z=0.81580000 -3: X=0.47330000 Y=0.15470000 Z=0.81580000 -3: X=0.52670000 Y=0.84530000 Z=0.18420000 -3: X=0.02670000 Y=0.65470000 Z=0.68420000 -3: X=0.97330000 Y=0.34530000 Z=0.31580000 -3: X=0.02670000 Y=0.65470000 Z=0.31580000 -3: X=0.97330000 Y=0.34530000 Z=0.68420000 F NPT= 781 R0=.000100000 RMT= 1.49 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.15250000 Y=0.14370000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.84750000 Y=0.85630000 Z=0.00000000 -4: X=0.34750000 Y=0.64370000 Z=0.50000000 -4: X=0.65250000 Y=0.35630000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.49 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.61810000 Y=0.32430000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.38190000 Y=0.67570000 Z=0.00000000 -5: X=0.88190000 Y=0.82430000 Z=0.50000000 -5: X=0.11810000 Y=0.17570000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.49 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37020000 Y=0.41600000 Z=0.29460000 MULT= 8 ISPLIT= 8 -6: X=0.62980000 Y=0.58400000 Z=0.70540000 -6: X=0.37020000 Y=0.41600000 Z=0.70540000 -6: X=0.62980000 Y=0.58400000 Z=0.29460000 -6: X=0.12980000 Y=0.91600000 Z=0.79460000 -6: X=0.87020000 Y=0.08400000 Z=0.20540000 -6: X=0.12980000 Y=0.91600000 Z=0.20540000 -6: X=0.87020000 Y=0.08400000 Z=0.79460000 F NPT= 781 R0=.000100000 RMT= 1.49 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000