P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 16.977300 16.977300 5.053128 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.43 Z: 31.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06300000 Y=0.20400000 Z=0.00000000 MULT= 8 ISPLIT= 8 -2: X=0.93700000 Y=0.79600000 Z=0.00000000 -2: X=0.79600000 Y=0.06300000 Z=0.00000000 -2: X=0.20400000 Y=0.93700000 Z=0.00000000 -2: X=0.43700000 Y=0.70400000 Z=0.00000000 -2: X=0.56300000 Y=0.29600000 Z=0.00000000 -2: X=0.29600000 Y=0.43700000 Z=0.00000000 -2: X=0.70400000 Y=0.56300000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.43 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=0.18000000 Y=0.68000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.82000000 Y=0.32000000 Z=0.50000000 -3: X=0.32000000 Y=0.18000000 Z=0.50000000 -3: X=0.68000000 Y=0.82000000 Z=0.50000000 W NPT= 781 R0=.000005000 RMT= 2.50000 Z: 74.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000