B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 24.122354 24.122354 34.784189 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.37230000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.62770000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.20620000 Y=0.20620000 Z=0.17480000 MULT= 8 ISPLIT= 8 -3: X=0.79380000 Y=0.79380000 Z=0.82520000 -3: X=0.79380000 Y=0.20620000 Z=0.17480000 -3: X=0.20620000 Y=0.79380000 Z=0.82520000 -3: X=0.79380000 Y=0.79380000 Z=0.17480000 -3: X=0.20620000 Y=0.20620000 Z=0.82520000 -3: X=0.20620000 Y=0.79380000 Z=0.17480000 -3: X=0.79380000 Y=0.20620000 Z=0.82520000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.15130000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.84870000 Y=0.50000000 Z=0.00000000 -4: X=0.50000000 Y=0.15130000 Z=0.00000000 -4: X=0.50000000 Y=0.84870000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.12820000 Y=0.12820000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.87180000 Y=0.87180000 Z=0.00000000 -5: X=0.87180000 Y=0.12820000 Z=0.00000000 -5: X=0.12820000 Y=0.87180000 Z=0.00000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.25090000 Z=0.31020000 MULT= 8 ISPLIT= 8 -6: X=0.00000000 Y=0.74910000 Z=0.68980000 -6: X=0.74910000 Y=0.00000000 Z=0.31020000 -6: X=0.25090000 Y=0.00000000 Z=0.68980000 -6: X=0.00000000 Y=0.74910000 Z=0.31020000 -6: X=0.00000000 Y=0.25090000 Z=0.68980000 -6: X=0.25090000 Y=0.00000000 Z=0.31020000 -6: X=0.74910000 Y=0.00000000 Z=0.68980000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.15920000 MULT= 2 ISPLIT=-2 -7: X=0.00000000 Y=0.00000000 Z=0.84080000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.33840000 Z=0.10270000 MULT= 8 ISPLIT= 8 -8: X=0.00000000 Y=0.66160000 Z=0.89730000 -8: X=0.66160000 Y=0.00000000 Z=0.10270000 -8: X=0.33840000 Y=0.00000000 Z=0.89730000 -8: X=0.00000000 Y=0.66160000 Z=0.10270000 -8: X=0.00000000 Y=0.33840000 Z=0.89730000 -8: X=0.33840000 Y=0.00000000 Z=0.10270000 -8: X=0.66160000 Y=0.00000000 Z=0.89730000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.33440000 Y=0.33440000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.66560000 Y=0.66560000 Z=0.00000000 -9: X=0.66560000 Y=0.33440000 Z=0.00000000 -9: X=0.33440000 Y=0.66560000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000