P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 13.080684 13.080684 6.614041 90.000000 90.000000 90.000000 ATOM -1: X=0.62000000 Y=0.12000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.38000000 Y=0.88000000 Z=0.00000000 -1: X=0.88000000 Y=0.62000000 Z=0.00000000 -1: X=0.12000000 Y=0.38000000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.21 Z: 31.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.47 Z: 41.00000 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 Nb NPT= 781 R0=.000010000 RMT= 2.47 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000