CXZ LATTICE,NONEQUIV.ATOMS 12 15 B2/b MODE OF CALC=RELA unit=bohr 31.142687 22.329004 18.290659 90.000000 90.000000 88.870000 ATOM -1: X=0.00000000 Y=0.25000000 Z=0.60500000 MULT= 2 ISPLIT=15 -1: X=0.00000000 Y=0.75000000 Z=0.39500000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25000000 Z=0.21200000 MULT= 2 ISPLIT=15 -2: X=0.00000000 Y=0.75000000 Z=0.78800000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.88500000 Y=0.52200000 Z=0.24100000 MULT= 4 ISPLIT=15 -3: X=0.11500000 Y=0.47800000 Z=0.75900000 -3: X=0.11500000 Y=0.97800000 Z=0.24100000 -3: X=0.88500000 Y=0.02200000 Z=0.75900000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.65600000 Y=0.02600000 Z=0.34800000 MULT= 4 ISPLIT=15 -4: X=0.34400000 Y=0.97400000 Z=0.65200000 -4: X=0.34400000 Y=0.47400000 Z=0.34800000 -4: X=0.65600000 Y=0.52600000 Z=0.65200000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.79300000 Y=0.13100000 Z=0.32200000 MULT= 4 ISPLIT=15 -5: X=0.20700000 Y=0.86900000 Z=0.67800000 -5: X=0.20700000 Y=0.36900000 Z=0.32200000 -5: X=0.79300000 Y=0.63100000 Z=0.67800000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.70800000 Y=0.08300000 Z=0.10300000 MULT= 4 ISPLIT=15 -6: X=0.29200000 Y=0.91700000 Z=0.89700000 -6: X=0.29200000 Y=0.41700000 Z=0.10300000 -6: X=0.70800000 Y=0.58300000 Z=0.89700000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.83700000 Y=0.16900000 Z=0.08900000 MULT= 4 ISPLIT=15 -7: X=0.16300000 Y=0.83100000 Z=0.91100000 -7: X=0.16300000 Y=0.33100000 Z=0.08900000 -7: X=0.83700000 Y=0.66900000 Z=0.91100000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.75700000 Y=0.42900000 Z=0.04000000 MULT= 4 ISPLIT=15 -8: X=0.24300000 Y=0.57100000 Z=0.96000000 -8: X=0.24300000 Y=0.07100000 Z=0.04000000 -8: X=0.75700000 Y=0.92900000 Z=0.96000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.66400000 Y=0.21900000 Z=0.27400000 MULT= 4 ISPLIT=15 -9: X=0.33600000 Y=0.78100000 Z=0.72600000 -9: X=0.33600000 Y=0.28100000 Z=0.27400000 -9: X=0.66400000 Y=0.71900000 Z=0.72600000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.91700000 Y=0.02100000 Z=0.36200000 MULT= 4 ISPLIT=15 -10: X=0.08300000 Y=0.97900000 Z=0.63800000 -10: X=0.08300000 Y=0.47900000 Z=0.36200000 -10: X=0.91700000 Y=0.52100000 Z=0.63800000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.52900000 Y=0.07500000 Z=0.47000000 MULT= 4 ISPLIT=15 -11: X=0.47100000 Y=0.92500000 Z=0.53000000 -11: X=0.47100000 Y=0.42500000 Z=0.47000000 -11: X=0.52900000 Y=0.57500000 Z=0.53000000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.85400000 Y=0.30700000 Z=0.41100000 MULT= 4 ISPLIT=15 -12: X=0.14600000 Y=0.69300000 Z=0.58900000 -12: X=0.14600000 Y=0.19300000 Z=0.41100000 -12: X=0.85400000 Y=0.80700000 Z=0.58900000 S NPT= 781 R0=.000100000 RMT= 2.00000 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000