CXZ LATTICE,NONEQUIV.ATOMS 18 12 B2/m MODE OF CALC=RELA unit=bohr 43.509055 32.548643 8.526444 90.000000 90.000000 55.430000 ATOM -1: X=0.87890000 Y=0.33230000 Z=0.00000000 MULT= 2 ISPLIT=15 -1: X=0.12110000 Y=0.66770000 Z=0.00000000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.22784000 Y=0.17540000 Z=0.00000000 MULT= 2 ISPLIT=15 -2: X=0.77216000 Y=0.82460000 Z=0.00000000 Th NPT= 781 R0=.000005000 RMT= 2.00000 Z: 90.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.97490000 Y=0.61490000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.02510000 Y=0.38510000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.86090000 Y=0.10170000 Z=0.00000000 MULT= 2 ISPLIT=15 -4: X=0.13910000 Y=0.89830000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.75180000 Y=0.61350000 Z=0.00000000 MULT= 2 ISPLIT=15 -5: X=0.24820000 Y=0.38650000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.65420000 Y=0.11570000 Z=0.00000000 MULT= 2 ISPLIT=15 -6: X=0.34580000 Y=0.88430000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.49150000 Y=0.19130000 Z=0.00000000 MULT= 2 ISPLIT=15 -7: X=0.50850000 Y=0.80870000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.98930000 Y=0.09240000 Z=0.00000000 MULT= 2 ISPLIT=15 -8: X=0.01070000 Y=0.90760000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.93660000 Y=0.79710000 Z=0.00000000 MULT= 2 ISPLIT=15 -9: X=0.06340000 Y=0.20290000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.88980000 Y=0.54980000 Z=0.00000000 MULT= 2 ISPLIT=15 -10: X=0.11020000 Y=0.45020000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.80020000 Y=0.00230000 Z=0.00000000 MULT= 2 ISPLIT=15 -11: X=0.19980000 Y=0.99770000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.74670000 Y=0.29690000 Z=0.00000000 MULT= 2 ISPLIT=15 -12: X=0.25330000 Y=0.70310000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.70050000 Y=0.49970000 Z=0.00000000 MULT= 2 ISPLIT=15 -13: X=0.29950000 Y=0.50030000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.61110000 Y=0.30450000 Z=0.00000000 MULT= 2 ISPLIT=15 -14: X=0.38890000 Y=0.69550000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.59980000 Y=0.00570000 Z=0.00000000 MULT= 2 ISPLIT=15 -15: X=0.40020000 Y=0.99430000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.45850000 Y=0.37420000 Z=0.00000000 MULT= 2 ISPLIT=15 -16: X=0.54150000 Y=0.62580000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.36850000 Y=0.19750000 Z=0.00000000 MULT= 2 ISPLIT=15 -17: X=0.63150000 Y=0.80250000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000