B LATTICE,NONEQUIV.ATOMS 10 109 I41md MODE OF CALC=RELA unit=bohr 11.057732 11.057732 46.833083 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.27380000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.72620000 Y=0.50000000 Z=0.75000000 -1: X=0.00000000 Y=0.72620000 Z=0.50000000 -1: X=0.27380000 Y=0.50000000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 1.97 Z: 42.00000 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=0.23530000 Z=0.00429000 MULT= 4 ISPLIT= 8 -2: X=0.76470000 Y=0.50000000 Z=0.25429000 -2: X=0.00000000 Y=0.76470000 Z=0.00429000 -2: X=0.23530000 Y=0.50000000 Z=0.25429000 Mo NPT= 781 R0=.000010000 RMT= 1.97 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.24800000 Z=0.32808000 MULT= 4 ISPLIT= 8 -3: X=0.75200000 Y=0.50000000 Z=0.57808000 -3: X=0.00000000 Y=0.75200000 Z=0.32808000 -3: X=0.24800000 Y=0.50000000 Z=0.57808000 Mo NPT= 781 R0=.000010000 RMT= 1.97 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.27600000 Z=0.17549000 MULT= 4 ISPLIT= 8 -4: X=0.72400000 Y=0.50000000 Z=0.42549000 -4: X=0.00000000 Y=0.72400000 Z=0.17549000 -4: X=0.27600000 Y=0.50000000 Z=0.42549000 Mo NPT= 781 R0=.000010000 RMT= 1.97 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.25400000 Z=0.75000000 MULT= 4 ISPLIT= 8 -5: X=0.74600000 Y=0.50000000 Z=0.00000000 -5: X=0.00000000 Y=0.74600000 Z=0.75000000 -5: X=0.25400000 Y=0.50000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.26100000 Z=0.58110000 MULT= 4 ISPLIT= 8 -6: X=0.73900000 Y=0.50000000 Z=0.83110000 -6: X=0.00000000 Y=0.73900000 Z=0.58110000 -6: X=0.26100000 Y=0.50000000 Z=0.83110000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 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=0.27000000 Z=0.92240000 MULT= 4 ISPLIT= 8 -7: X=0.73000000 Y=0.50000000 Z=0.17240000 -7: X=0.00000000 Y=0.73000000 Z=0.92240000 -7: X=0.27000000 Y=0.50000000 Z=0.17240000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -8: X=0.00000000 Y=0.24200000 Z=0.08500000 MULT= 4 ISPLIT= 8 -8: X=0.75800000 Y=0.50000000 Z=0.33500000 -8: X=0.00000000 Y=0.75800000 Z=0.08500000 -8: X=0.24200000 Y=0.50000000 Z=0.33500000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.26300000 Z=0.41440000 MULT= 4 ISPLIT= 8 -9: X=0.73700000 Y=0.50000000 Z=0.66440000 -9: X=0.00000000 Y=0.73700000 Z=0.41440000 -9: X=0.26300000 Y=0.50000000 Z=0.66440000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.63100000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.50000000 Z=0.88100000 Li NPT= 781 R0=.000100000 RMT= 1.43 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000