B LATTICE,NONEQUIV.ATOMS 5 120 I-4c2 MODE OF CALC=RELA unit=bohr 17.340316 17.340316 23.991963 90.000000 90.000000 90.000000 ATOM -1: X=0.03600000 Y=0.29600000 Z=0.09600000 MULT= 8 ISPLIT= 8 -1: X=0.29600000 Y=0.96400000 Z=0.90400000 -1: X=0.96400000 Y=0.29600000 Z=0.59600000 -1: X=0.96400000 Y=0.70400000 Z=0.09600000 -1: X=0.29600000 Y=0.03600000 Z=0.40400000 -1: X=0.70400000 Y=0.03600000 Z=0.90400000 -1: X=0.03600000 Y=0.70400000 Z=0.59600000 -1: X=0.70400000 Y=0.96400000 Z=0.40400000 Mg NPT= 781 R0=.000100000 RMT= 2.44 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.27560000 Y=0.27560000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.27560000 Y=0.72440000 Z=0.75000000 -4: X=0.72440000 Y=0.27560000 Z=0.75000000 -4: X=0.72440000 Y=0.72440000 Z=0.25000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.26370000 Y=0.02510000 Z=0.12030000 MULT= 8 ISPLIT= 8 -5: X=0.02510000 Y=0.73630000 Z=0.87970000 -5: X=0.73630000 Y=0.02510000 Z=0.62030000 -5: X=0.73630000 Y=0.97490000 Z=0.12030000 -5: X=0.02510000 Y=0.26370000 Z=0.37970000 -5: X=0.97490000 Y=0.26370000 Z=0.87970000 -5: X=0.26370000 Y=0.97490000 Z=0.62030000 -5: X=0.97490000 Y=0.73630000 Z=0.37970000 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