B LATTICE,NONEQUIV.ATOMS 9 139 I4/mmm MODE OF CALC=RELA unit=bohr 21.711064 21.711064 30.736396 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.24970000 Z=0.31240000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.75030000 Z=0.68760000 -1: X=0.75030000 Y=0.00000000 Z=0.31240000 -1: X=0.24970000 Y=0.00000000 Z=0.68760000 -1: X=0.00000000 Y=0.75030000 Z=0.31240000 -1: X=0.00000000 Y=0.24970000 Z=0.68760000 -1: X=0.24970000 Y=0.00000000 Z=0.31240000 -1: X=0.75030000 Y=0.00000000 Z=0.68760000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.34480000 Z=0.10090000 MULT= 8 ISPLIT= 8 -2: X=0.00000000 Y=0.65520000 Z=0.89910000 -2: X=0.65520000 Y=0.00000000 Z=0.10090000 -2: X=0.34480000 Y=0.00000000 Z=0.89910000 -2: X=0.00000000 Y=0.65520000 Z=0.10090000 -2: X=0.00000000 Y=0.34480000 Z=0.89910000 -2: X=0.34480000 Y=0.00000000 Z=0.10090000 -2: X=0.65520000 Y=0.00000000 Z=0.89910000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.32820000 Y=0.32820000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.67180000 Y=0.67180000 Z=0.00000000 -3: X=0.67180000 Y=0.32820000 Z=0.00000000 -3: X=0.32820000 Y=0.67180000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16540000 MULT= 2 ISPLIT=-2 -4: X=0.00000000 Y=0.00000000 Z=0.83460000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.15100000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.84900000 Y=0.50000000 Z=0.00000000 -5: X=0.50000000 Y=0.15100000 Z=0.00000000 -5: X=0.50000000 Y=0.84900000 Z=0.00000000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.39500000 MULT= 2 ISPLIT=-2 -6: X=0.00000000 Y=0.00000000 Z=0.60500000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -7: X=0.00000000 Y=0.50000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.20750000 Y=0.20750000 Z=0.17120000 MULT= 8 ISPLIT= 8 -8: X=0.79250000 Y=0.79250000 Z=0.82880000 -8: X=0.79250000 Y=0.20750000 Z=0.17120000 -8: X=0.20750000 Y=0.79250000 Z=0.82880000 -8: X=0.79250000 Y=0.79250000 Z=0.17120000 -8: X=0.20750000 Y=0.20750000 Z=0.82880000 -8: X=0.20750000 Y=0.79250000 Z=0.17120000 -8: X=0.79250000 Y=0.20750000 Z=0.82880000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -9: X=0.13080000 Y=0.13080000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.86920000 Y=0.86920000 Z=0.00000000 -9: X=0.86920000 Y=0.13080000 Z=0.00000000 -9: X=0.13080000 Y=0.86920000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000