CXZ LATTICE,NONEQUIV.ATOMS 11 15 B2/b MODE OF CALC=RELA unit=bohr 26.898362 27.567325 20.518646 90.000000 90.000000 73.200000 ATOM -1: X=0.64032000 Y=0.09359000 Z=0.02463000 MULT= 4 ISPLIT=15 -1: X=0.35968000 Y=0.90641000 Z=0.97537000 -1: X=0.35968000 Y=0.40641000 Z=0.02463000 -1: X=0.64032000 Y=0.59359000 Z=0.97537000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.64864000 Y=0.32502000 Z=0.36200000 MULT= 4 ISPLIT=15 -2: X=0.35136000 Y=0.67498000 Z=0.63800000 -2: X=0.35136000 Y=0.17498000 Z=0.36200000 -2: X=0.64864000 Y=0.82502000 Z=0.63800000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.84882000 Y=0.41225000 Z=0.16778000 MULT= 4 ISPLIT=15 -3: X=0.15118000 Y=0.58775000 Z=0.83222000 -3: X=0.15118000 Y=0.08775000 Z=0.16778000 -3: X=0.84882000 Y=0.91225000 Z=0.83222000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.25000000 Z=0.69762000 MULT= 2 ISPLIT=15 -4: X=0.00000000 Y=0.75000000 Z=0.30238000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.02419000 MULT= 2 ISPLIT=15 -5: X=0.00000000 Y=0.75000000 Z=0.97581000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 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=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=15 -6: X=0.00000000 Y=0.50000000 Z=0.00000000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.46159000 Y=0.01819000 Z=0.15918000 MULT= 4 ISPLIT=15 -7: X=0.53841000 Y=0.98181000 Z=0.84082000 -7: X=0.53841000 Y=0.48181000 Z=0.15918000 -7: X=0.46159000 Y=0.51819000 Z=0.84082000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.75963000 Y=0.22918000 Z=0.12296000 MULT= 4 ISPLIT=15 -8: X=0.24037000 Y=0.77082000 Z=0.87704000 -8: X=0.24037000 Y=0.27082000 Z=0.12296000 -8: X=0.75963000 Y=0.72918000 Z=0.87704000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.25000000 Z=0.36072000 MULT= 2 ISPLIT=15 -9: X=0.00000000 Y=0.75000000 Z=0.63928000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.72732000 Y=0.09366000 Z=0.38844000 MULT= 4 ISPLIT=15 -10: X=0.27268000 Y=0.90634000 Z=0.61156000 -10: X=0.27268000 Y=0.40634000 Z=0.38844000 -10: X=0.72732000 Y=0.59366000 Z=0.61156000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.75380000 Y=0.42060000 Z=0.35940000 MULT= 4 ISPLIT=15 -11: X=0.24620000 Y=0.57940000 Z=0.64060000 -11: X=0.24620000 Y=0.07940000 Z=0.35940000 -11: X=0.75380000 Y=0.92060000 Z=0.64060000 C NPT= 781 R0=.000100000 RMT= 2.00000 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000