B LATTICE,NONEQUIV.ATOMS 11 74 Imma MODE OF CALC=RELA unit=bohr 16.162828 28.289200 20.074561 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Y NPT= 781 R0=.000010000 RMT= 2.20 Z: 39.00000 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=0.25000000 Z=0.81944000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.75000000 Z=0.18056000 K NPT= 781 R0=.000050000 RMT= 2.50000 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=0.25000000 Y=0.00636000 Z=0.25000000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.99364000 Z=0.75000000 -3: X=0.25000000 Y=0.50636000 Z=0.75000000 -3: X=0.75000000 Y=0.49364000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.17 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 -4: X=0.00000000 Y=0.15003000 Z=0.28384000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.84997000 Z=0.71616000 -4: X=0.00000000 Y=0.65003000 Z=0.71616000 -4: X=0.00000000 Y=0.34997000 Z=0.28384000 Si NPT= 781 R0=.000100000 RMT= 1.37 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -5: X=0.17224000 Y=0.14603000 Z=0.52998000 MULT= 8 ISPLIT= 8 -5: X=0.82776000 Y=0.85397000 Z=0.47002000 -5: X=0.17224000 Y=0.64603000 Z=0.47002000 -5: X=0.82776000 Y=0.35397000 Z=0.52998000 -5: X=0.82776000 Y=0.14603000 Z=0.52998000 -5: X=0.17224000 Y=0.85397000 Z=0.47002000 -5: X=0.82776000 Y=0.64603000 Z=0.47002000 -5: X=0.17224000 Y=0.35397000 Z=0.52998000 Si NPT= 781 R0=.000100000 RMT= 1.37 Z: 14.00000 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=0.12118000 Z=0.59083000 MULT= 4 ISPLIT= 8 -6: X=0.00000000 Y=0.87882000 Z=0.40917000 -6: X=0.00000000 Y=0.62118000 Z=0.40917000 -6: X=0.00000000 Y=0.37882000 Z=0.59083000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.07256000 Z=0.18311000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.92744000 Z=0.81689000 -7: X=0.00000000 Y=0.57256000 Z=0.81689000 -7: X=0.00000000 Y=0.42744000 Z=0.18311000 O NPT= 781 R0=.000100000 RMT= 1.59 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=0.34771000 Y=0.13915000 Z=0.12260000 MULT= 8 ISPLIT= 8 -8: X=0.65229000 Y=0.86085000 Z=0.87740000 -8: X=0.34771000 Y=0.63915000 Z=0.87740000 -8: X=0.65229000 Y=0.36085000 Z=0.12260000 -8: X=0.65229000 Y=0.13915000 Z=0.12260000 -8: X=0.34771000 Y=0.86085000 Z=0.87740000 -8: X=0.65229000 Y=0.63915000 Z=0.87740000 -8: X=0.34771000 Y=0.36085000 Z=0.12260000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.20520000 Y=0.25000000 Z=0.56899000 MULT= 4 ISPLIT= 8 -9: X=0.79480000 Y=0.75000000 Z=0.43101000 -9: X=0.20520000 Y=0.75000000 Z=0.43101000 -9: X=0.79480000 Y=0.25000000 Z=0.56899000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.19146000 Y=0.58667000 Z=0.08345000 MULT= 8 ISPLIT= 8 -10: X=0.80854000 Y=0.41333000 Z=0.91655000 -10: X=0.19146000 Y=0.08667000 Z=0.91655000 -10: X=0.80854000 Y=0.91333000 Z=0.08345000 -10: X=0.80854000 Y=0.58667000 Z=0.08345000 -10: X=0.19146000 Y=0.41333000 Z=0.91655000 -10: X=0.80854000 Y=0.08667000 Z=0.91655000 -10: X=0.19146000 Y=0.91333000 Z=0.08345000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.00000000 Y=0.25000000 Z=0.22510000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.75000000 Z=0.77490000 O NPT= 781 R0=.000100000 RMT= 1.59 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000