P LATTICE,NONEQUIV.ATOMS 3 127 P4/mbm MODE OF CALC=RELA unit=bohr 13.526093 13.526093 7.401301 90.000000 90.000000 90.000000 ATOM -1: X=0.17314000 Y=0.67314000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.82686000 Y=0.32686000 Z=0.50000000 -1: X=0.32686000 Y=0.17314000 Z=0.50000000 -1: X=0.67314000 Y=0.82686000 Z=0.50000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.62522000 Y=0.12522000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.37478000 Y=0.87478000 Z=0.00000000 -2: X=0.87478000 Y=0.62522000 Z=0.00000000 -2: X=0.12522000 Y=0.37478000 Z=0.00000000 Ga NPT= 781 R0=.000050000 RMT= 2.38 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 2.50000 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000