P LATTICE,NONEQUIV.ATOMS 8 61 Pbca MODE OF CALC=RELA unit=bohr 10.042950 20.075317 27.926751 90.000000 90.000000 90.000000 ATOM -1: X=0.19570000 Y=0.47550000 Z=0.31260000 MULT= 8 ISPLIT= 8 -1: X=0.80430000 Y=0.52450000 Z=0.68740000 -1: X=0.69570000 Y=0.47550000 Z=0.18740000 -1: X=0.30430000 Y=0.52450000 Z=0.81260000 -1: X=0.30430000 Y=0.97550000 Z=0.31260000 -1: X=0.69570000 Y=0.02450000 Z=0.68740000 -1: X=0.80430000 Y=0.97550000 Z=0.18740000 -1: X=0.19570000 Y=0.02450000 Z=0.81260000 Ga NPT= 781 R0=.000050000 RMT= 1.77 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 -2: X=0.30850000 Y=0.22330000 Z=0.43820000 MULT= 8 ISPLIT= 8 -2: X=0.69150000 Y=0.77670000 Z=0.56180000 -2: X=0.80850000 Y=0.22330000 Z=0.06180000 -2: X=0.19150000 Y=0.77670000 Z=0.93820000 -2: X=0.19150000 Y=0.72330000 Z=0.43820000 -2: X=0.80850000 Y=0.27670000 Z=0.56180000 -2: X=0.69150000 Y=0.72330000 Z=0.06180000 -2: X=0.30850000 Y=0.27670000 Z=0.93820000 Ga NPT= 781 R0=.000050000 RMT= 1.77 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 -3: X=0.28300000 Y=0.01500000 Z=0.06600000 MULT= 8 ISPLIT= 8 -3: X=0.71700000 Y=0.98500000 Z=0.93400000 -3: X=0.78300000 Y=0.01500000 Z=0.43400000 -3: X=0.21700000 Y=0.98500000 Z=0.56600000 -3: X=0.21700000 Y=0.51500000 Z=0.06600000 -3: X=0.78300000 Y=0.48500000 Z=0.93400000 -3: X=0.71700000 Y=0.51500000 Z=0.43400000 -3: X=0.28300000 Y=0.48500000 Z=0.56600000 Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.31500000 Y=0.22700000 Z=0.19000000 MULT= 8 ISPLIT= 8 -4: X=0.68500000 Y=0.77300000 Z=0.81000000 -4: X=0.81500000 Y=0.22700000 Z=0.31000000 -4: X=0.18500000 Y=0.77300000 Z=0.69000000 -4: X=0.18500000 Y=0.72700000 Z=0.19000000 -4: X=0.81500000 Y=0.27300000 Z=0.81000000 -4: X=0.68500000 Y=0.72700000 Z=0.31000000 -4: X=0.31500000 Y=0.27300000 Z=0.69000000 Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.14000000 Y=0.22600000 Z=0.04000000 MULT= 8 ISPLIT= 8 -5: X=0.86000000 Y=0.77400000 Z=0.96000000 -5: X=0.64000000 Y=0.22600000 Z=0.46000000 -5: X=0.36000000 Y=0.77400000 Z=0.54000000 -5: X=0.36000000 Y=0.72600000 Z=0.04000000 -5: X=0.64000000 Y=0.27400000 Z=0.96000000 -5: X=0.86000000 Y=0.72600000 Z=0.46000000 -5: X=0.14000000 Y=0.27400000 Z=0.54000000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.21200000 Y=0.05800000 Z=0.41700000 MULT= 8 ISPLIT= 8 -6: X=0.78800000 Y=0.94200000 Z=0.58300000 -6: X=0.71200000 Y=0.05800000 Z=0.08300000 -6: X=0.28800000 Y=0.94200000 Z=0.91700000 -6: X=0.28800000 Y=0.55800000 Z=0.41700000 -6: X=0.71200000 Y=0.44200000 Z=0.58300000 -6: X=0.78800000 Y=0.55800000 Z=0.08300000 -6: X=0.21200000 Y=0.44200000 Z=0.91700000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.22500000 Y=0.30600000 Z=0.33000000 MULT= 8 ISPLIT= 8 -7: X=0.77500000 Y=0.69400000 Z=0.67000000 -7: X=0.72500000 Y=0.30600000 Z=0.17000000 -7: X=0.27500000 Y=0.69400000 Z=0.83000000 -7: X=0.27500000 Y=0.80600000 Z=0.33000000 -7: X=0.72500000 Y=0.19400000 Z=0.67000000 -7: X=0.77500000 Y=0.80600000 Z=0.17000000 -7: X=0.22500000 Y=0.19400000 Z=0.83000000 O NPT= 781 R0=.000100000 RMT= 1.60 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=0.13400000 Y=0.01900000 Z=0.21100000 MULT= 8 ISPLIT= 8 -8: X=0.86600000 Y=0.98100000 Z=0.78900000 -8: X=0.63400000 Y=0.01900000 Z=0.28900000 -8: X=0.36600000 Y=0.98100000 Z=0.71100000 -8: X=0.36600000 Y=0.51900000 Z=0.21100000 -8: X=0.63400000 Y=0.48100000 Z=0.78900000 -8: X=0.86600000 Y=0.51900000 Z=0.28900000 -8: X=0.13400000 Y=0.48100000 Z=0.71100000 O NPT= 781 R0=.000100000 RMT= 1.60 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000