P LATTICE,NONEQUIV.ATOMS 9 61 Pbca MODE OF CALC=RELA unit=bohr 18.143261 20.163378 18.901230 90.000000 90.000000 90.000000 ATOM -1: X=0.00444000 Y=0.25565000 Z=0.49647000 MULT= 8 ISPLIT= 8 -1: X=0.99556000 Y=0.74435000 Z=0.50353000 -1: X=0.50444000 Y=0.25565000 Z=0.00353000 -1: X=0.49556000 Y=0.74435000 Z=0.99647000 -1: X=0.49556000 Y=0.75565000 Z=0.49647000 -1: X=0.50444000 Y=0.24435000 Z=0.50353000 -1: X=0.99556000 Y=0.75565000 Z=0.00353000 -1: X=0.00444000 Y=0.24435000 Z=0.99647000 Sr NPT= 781 R0=.000010000 RMT= 2.32 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.24839000 Y=0.27446000 Z=0.25460000 MULT= 8 ISPLIT= 8 -2: X=0.75161000 Y=0.72554000 Z=0.74540000 -2: X=0.74839000 Y=0.27446000 Z=0.24540000 -2: X=0.25161000 Y=0.72554000 Z=0.75460000 -2: X=0.25161000 Y=0.77446000 Z=0.25460000 -2: X=0.74839000 Y=0.22554000 Z=0.74540000 -2: X=0.75161000 Y=0.77446000 Z=0.24540000 -2: X=0.24839000 Y=0.22554000 Z=0.75460000 Sr NPT= 781 R0=.000010000 RMT= 2.32 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26735000 Y=0.00572000 Z=0.03347000 MULT= 8 ISPLIT= 8 -3: X=0.73265000 Y=0.99428000 Z=0.96653000 -3: X=0.76735000 Y=0.00572000 Z=0.46653000 -3: X=0.23265000 Y=0.99428000 Z=0.53347000 -3: X=0.23265000 Y=0.50572000 Z=0.03347000 -3: X=0.76735000 Y=0.49428000 Z=0.96653000 -3: X=0.73265000 Y=0.50572000 Z=0.46653000 -3: X=0.26735000 Y=0.49428000 Z=0.53347000 Ga NPT= 781 R0=.000050000 RMT= 1.80 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.03900000 Y=0.03080000 Z=0.26641000 MULT= 8 ISPLIT= 8 -4: X=0.96100000 Y=0.96920000 Z=0.73359000 -4: X=0.53900000 Y=0.03080000 Z=0.23359000 -4: X=0.46100000 Y=0.96920000 Z=0.76641000 -4: X=0.46100000 Y=0.53080000 Z=0.26641000 -4: X=0.53900000 Y=0.46920000 Z=0.73359000 -4: X=0.96100000 Y=0.53080000 Z=0.23359000 -4: X=0.03900000 Y=0.46920000 Z=0.76641000 Ga NPT= 781 R0=.000050000 RMT= 1.80 Z: 31.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.49100000 Y=0.19390000 Z=0.26260000 MULT= 8 ISPLIT= 8 -5: X=0.50900000 Y=0.80610000 Z=0.73740000 -5: X=0.99100000 Y=0.19390000 Z=0.23740000 -5: X=0.00900000 Y=0.80610000 Z=0.76260000 -5: X=0.00900000 Y=0.69390000 Z=0.26260000 -5: X=0.99100000 Y=0.30610000 Z=0.73740000 -5: X=0.50900000 Y=0.69390000 Z=0.23740000 -5: X=0.49100000 Y=0.30610000 Z=0.76260000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.39190000 Y=0.44200000 Z=0.11950000 MULT= 8 ISPLIT= 8 -6: X=0.60810000 Y=0.55800000 Z=0.88050000 -6: X=0.89190000 Y=0.44200000 Z=0.38050000 -6: X=0.10810000 Y=0.55800000 Z=0.61950000 -6: X=0.10810000 Y=0.94200000 Z=0.11950000 -6: X=0.89190000 Y=0.05800000 Z=0.88050000 -6: X=0.60810000 Y=0.94200000 Z=0.38050000 -6: X=0.39190000 Y=0.05800000 Z=0.61950000 O NPT= 781 R0=.000100000 RMT= 1.63 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=0.25660000 Y=0.17580000 Z=0.01340000 MULT= 8 ISPLIT= 8 -7: X=0.74340000 Y=0.82420000 Z=0.98660000 -7: X=0.75660000 Y=0.17580000 Z=0.48660000 -7: X=0.24340000 Y=0.82420000 Z=0.51340000 -7: X=0.24340000 Y=0.67580000 Z=0.01340000 -7: X=0.75660000 Y=0.32420000 Z=0.98660000 -7: X=0.74340000 Y=0.67580000 Z=0.48660000 -7: X=0.25660000 Y=0.32420000 Z=0.51340000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -8: X=0.08910000 Y=0.43820000 Z=0.13780000 MULT= 8 ISPLIT= 8 -8: X=0.91090000 Y=0.56180000 Z=0.86220000 -8: X=0.58910000 Y=0.43820000 Z=0.36220000 -8: X=0.41090000 Y=0.56180000 Z=0.63780000 -8: X=0.41090000 Y=0.93820000 Z=0.13780000 -8: X=0.58910000 Y=0.06180000 Z=0.86220000 -8: X=0.91090000 Y=0.93820000 Z=0.36220000 -8: X=0.08910000 Y=0.06180000 Z=0.63780000 O NPT= 781 R0=.000100000 RMT= 1.63 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 -9: X=0.19860000 Y=0.06370000 Z=0.36940000 MULT= 8 ISPLIT= 8 -9: X=0.80140000 Y=0.93630000 Z=0.63060000 -9: X=0.69860000 Y=0.06370000 Z=0.13060000 -9: X=0.30140000 Y=0.93630000 Z=0.86940000 -9: X=0.30140000 Y=0.56370000 Z=0.36940000 -9: X=0.69860000 Y=0.43630000 Z=0.63060000 -9: X=0.80140000 Y=0.56370000 Z=0.13060000 -9: X=0.19860000 Y=0.43630000 Z=0.86940000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000