B LATTICE,NONEQUIV.ATOMS 10 44 Imm2 MODE OF CALC=RELA unit=bohr 13.324459 18.836790 13.766655 90.000000 90.000000 90.000000 ATOM -1: X=0.24920000 Y=0.00000000 Z=0.50140000 MULT= 2 ISPLIT= 8 -1: X=0.75080000 Y=0.00000000 Z=0.50140000 Na NPT= 781 R0=.000100000 RMT= 2.00 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.25340000 Z=0.24970000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.74660000 Z=0.24970000 Na NPT= 781 R0=.000100000 RMT= 2.00 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.24990000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.75010000 Y=0.00000000 Z=0.00000000 Mg NPT= 781 R0=.000100000 RMT= 1.78 Z: 12.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.24990000 Z=0.74970000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.75010000 Z=0.74970000 Al NPT= 781 R0=.000100000 RMT= 1.63 Z: 13.00000 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=0.00000000 Z=0.11560000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.50000000 Z=0.38810000 MULT= 1 ISPLIT= 8 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 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=0.16630000 Z=0.53000000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.83370000 Z=0.53000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 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=0.33670000 Z=0.97180000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.66330000 Z=0.97180000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.31620000 Y=0.36220000 Z=0.31950000 MULT= 4 ISPLIT= 8 -9: X=0.68380000 Y=0.63780000 Z=0.31950000 -9: X=0.68380000 Y=0.36220000 Z=0.31950000 -9: X=0.31620000 Y=0.63780000 Z=0.31950000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.31650000 Y=0.13710000 Z=0.18020000 MULT= 4 ISPLIT= 8 -10: X=0.68350000 Y=0.86290000 Z=0.18020000 -10: X=0.68350000 Y=0.13710000 Z=0.18020000 -10: X=0.31650000 Y=0.86290000 Z=0.18020000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000