P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 26.677264 39.999833 13.469968 90.000000 90.000000 90.000000 ATOM -1: X=0.00950000 Y=0.57650000 Z=0.27160000 MULT= 8 ISPLIT= 8 -1: X=0.99050000 Y=0.42350000 Z=0.72840000 -1: X=0.50950000 Y=0.57650000 Z=0.22840000 -1: X=0.49050000 Y=0.42350000 Z=0.77160000 -1: X=0.49050000 Y=0.07650000 Z=0.77160000 -1: X=0.50950000 Y=0.92350000 Z=0.22840000 -1: X=0.99050000 Y=0.07650000 Z=0.72840000 -1: X=0.00950000 Y=0.92350000 Z=0.27160000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26290000 Y=0.07640000 Z=0.30570000 MULT= 8 ISPLIT= 8 -2: X=0.73710000 Y=0.92360000 Z=0.69430000 -2: X=0.76290000 Y=0.07640000 Z=0.19430000 -2: X=0.23710000 Y=0.92360000 Z=0.80570000 -2: X=0.23710000 Y=0.57640000 Z=0.80570000 -2: X=0.76290000 Y=0.42360000 Z=0.19430000 -2: X=0.73710000 Y=0.57640000 Z=0.69430000 -2: X=0.26290000 Y=0.42360000 Z=0.30570000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26540000 Y=0.25000000 Z=0.69780000 MULT= 4 ISPLIT= 8 -3: X=0.73460000 Y=0.75000000 Z=0.30220000 -3: X=0.76540000 Y=0.25000000 Z=0.80220000 -3: X=0.23460000 Y=0.75000000 Z=0.19780000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.48320000 Y=0.25000000 Z=0.17540000 MULT= 4 ISPLIT= 8 -4: X=0.51680000 Y=0.75000000 Z=0.82460000 -4: X=0.98320000 Y=0.25000000 Z=0.32460000 -4: X=0.01680000 Y=0.75000000 Z=0.67540000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.12610000 Y=0.16320000 Z=0.01520000 MULT= 8 ISPLIT= 8 -5: X=0.87390000 Y=0.83680000 Z=0.98480000 -5: X=0.62610000 Y=0.16320000 Z=0.48480000 -5: X=0.37390000 Y=0.83680000 Z=0.51520000 -5: X=0.37390000 Y=0.66320000 Z=0.51520000 -5: X=0.62610000 Y=0.33680000 Z=0.48480000 -5: X=0.87390000 Y=0.66320000 Z=0.98480000 -5: X=0.12610000 Y=0.33680000 Z=0.01520000 Ga NPT= 781 R0=.000050000 RMT= 2.47 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 -6: X=0.23220000 Y=0.25000000 Z=0.20960000 MULT= 4 ISPLIT= 8 -6: X=0.76780000 Y=0.75000000 Z=0.79040000 -6: X=0.73220000 Y=0.25000000 Z=0.29040000 -6: X=0.26780000 Y=0.75000000 Z=0.70960000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.01900000 Y=0.25000000 Z=0.81940000 MULT= 4 ISPLIT= 8 -7: X=0.98100000 Y=0.75000000 Z=0.18060000 -7: X=0.51900000 Y=0.25000000 Z=0.68060000 -7: X=0.48100000 Y=0.75000000 Z=0.31940000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.01350000 Y=0.09030000 Z=0.23090000 MULT= 8 ISPLIT= 8 -8: X=0.98650000 Y=0.90970000 Z=0.76910000 -8: X=0.51350000 Y=0.09030000 Z=0.26910000 -8: X=0.48650000 Y=0.90970000 Z=0.73090000 -8: X=0.48650000 Y=0.59030000 Z=0.73090000 -8: X=0.51350000 Y=0.40970000 Z=0.26910000 -8: X=0.98650000 Y=0.59030000 Z=0.76910000 -8: X=0.01350000 Y=0.40970000 Z=0.23090000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.25870000 Y=0.58950000 Z=0.30120000 MULT= 8 ISPLIT= 8 -9: X=0.74130000 Y=0.41050000 Z=0.69880000 -9: X=0.75870000 Y=0.58950000 Z=0.19880000 -9: X=0.24130000 Y=0.41050000 Z=0.80120000 -9: X=0.24130000 Y=0.08950000 Z=0.80120000 -9: X=0.75870000 Y=0.91050000 Z=0.19880000 -9: X=0.74130000 Y=0.08950000 Z=0.69880000 -9: X=0.25870000 Y=0.91050000 Z=0.30120000 Sb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 51.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000