CXY LATTICE,NONEQUIV.ATOMS 19 36 Cmc21 MODE OF CALC=RELA unit=bohr 17.047219 29.028083 44.531396 90.000000 90.000000 90.000000 ATOM -1: X=0.24810000 Y=0.49730000 Z=0.24820000 MULT= 4 ISPLIT= 8 -1: X=0.75190000 Y=0.50270000 Z=0.74820000 -1: X=0.75190000 Y=0.49730000 Z=0.24820000 -1: X=0.24810000 Y=0.50270000 Z=0.74820000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25620000 Y=0.24850000 Z=0.24910000 MULT= 4 ISPLIT= 8 -2: X=0.74380000 Y=0.75150000 Z=0.74910000 -2: X=0.74380000 Y=0.24850000 Z=0.24910000 -2: X=0.25620000 Y=0.75150000 Z=0.74910000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24210000 Y=0.32130000 Z=0.08760000 MULT= 4 ISPLIT= 8 -3: X=0.75790000 Y=0.67870000 Z=0.58760000 -3: X=0.75790000 Y=0.32130000 Z=0.08760000 -3: X=0.24210000 Y=0.67870000 Z=0.58760000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.24060000 Y=0.08240000 Z=0.41430000 MULT= 4 ISPLIT= 8 -4: X=0.75940000 Y=0.91760000 Z=0.91430000 -4: X=0.75940000 Y=0.08240000 Z=0.41430000 -4: X=0.24060000 Y=0.91760000 Z=0.91430000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.31130000 Y=0.12490000 Z=0.00090000 MULT= 4 ISPLIT= 8 -5: X=0.68870000 Y=0.87510000 Z=0.50090000 -5: X=0.68870000 Y=0.12490000 Z=0.00090000 -5: X=0.31130000 Y=0.87510000 Z=0.50090000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 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=0.03430000 Z=0.12110000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.96570000 Z=0.62110000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.26580000 Z=0.37810000 MULT= 2 ISPLIT= 8 -7: X=0.00000000 Y=0.73420000 Z=0.87810000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 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=0.78330000 Z=0.38280000 MULT= 2 ISPLIT= 8 -8: X=0.00000000 Y=0.21670000 Z=0.88280000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.51290000 Z=0.12090000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.48710000 Z=0.62090000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -10: X=0.00000000 Y=0.21840000 Z=0.00270000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.78160000 Z=0.50270000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.00000000 Y=0.12290000 Z=0.30770000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.87710000 Z=0.80770000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.00000000 Y=0.37240000 Z=0.19110000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.62760000 Z=0.69110000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -13: X=0.00000000 Y=0.03250000 Z=0.00000000 MULT= 2 ISPLIT= 8 -13: X=0.00000000 Y=0.96750000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -14: X=0.24200000 Y=0.38040000 Z=0.35970000 MULT= 4 ISPLIT= 8 -14: X=0.75800000 Y=0.61960000 Z=0.85970000 -14: X=0.75800000 Y=0.38040000 Z=0.35970000 -14: X=0.24200000 Y=0.61960000 Z=0.85970000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.26200000 Y=0.12970000 Z=0.14060000 MULT= 4 ISPLIT= 8 -15: X=0.73800000 Y=0.87030000 Z=0.64060000 -15: X=0.73800000 Y=0.12970000 Z=0.14060000 -15: X=0.26200000 Y=0.87030000 Z=0.64060000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.00000000 Y=0.45460000 Z=0.00900000 MULT= 2 ISPLIT= 8 -16: X=0.00000000 Y=0.54540000 Z=0.50900000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -17: X=0.00000000 Y=0.62960000 Z=0.32550000 MULT= 2 ISPLIT= 8 -17: X=0.00000000 Y=0.37040000 Z=0.82550000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -18: X=0.00000000 Y=0.12030000 Z=0.67610000 MULT= 2 ISPLIT= 8 -18: X=0.00000000 Y=0.87970000 Z=0.17610000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -19: X=0.00000000 Y=0.20490000 Z=0.48900000 MULT= 2 ISPLIT= 8 -19: X=0.00000000 Y=0.79510000 Z=0.98900000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000