H LATTICE,NONEQUIV.ATOMS 12 176 P63/m MODE OF CALC=RELA unit=bohr 18.238314 18.238314 56.576511 90.000000 90.000000120.000000 ATOM -1: X=0.51950000 Y=0.16530000 Z=0.02395000 MULT=12 ISPLIT= 8 -1: X=0.48050000 Y=0.83470000 Z=0.97605000 -1: X=0.35420000 Y=0.51950000 Z=0.52395000 -1: X=0.64580000 Y=0.48050000 Z=0.47605000 -1: X=0.83470000 Y=0.35420000 Z=0.02395000 -1: X=0.16530000 Y=0.64580000 Z=0.97605000 -1: X=0.48050000 Y=0.83470000 Z=0.52395000 -1: X=0.51950000 Y=0.16530000 Z=0.47605000 -1: X=0.64580000 Y=0.48050000 Z=0.02395000 -1: X=0.35420000 Y=0.51950000 Z=0.97605000 -1: X=0.16530000 Y=0.64580000 Z=0.52395000 -1: X=0.83470000 Y=0.35420000 Z=0.47605000 Mo NPT= 781 R0=.000010000 RMT= 2.38 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.49870000 Y=0.31530000 Z=0.10037000 MULT=12 ISPLIT= 8 -2: X=0.50130000 Y=0.68470000 Z=0.89963000 -2: X=0.18340000 Y=0.49870000 Z=0.60037000 -2: X=0.81660000 Y=0.50130000 Z=0.39963000 -2: X=0.68470000 Y=0.18340000 Z=0.10037000 -2: X=0.31530000 Y=0.81660000 Z=0.89963000 -2: X=0.50130000 Y=0.68470000 Z=0.60037000 -2: X=0.49870000 Y=0.31530000 Z=0.39963000 -2: X=0.81660000 Y=0.50130000 Z=0.10037000 -2: X=0.18340000 Y=0.49870000 Z=0.89963000 -2: X=0.31530000 Y=0.81660000 Z=0.60037000 -2: X=0.68470000 Y=0.18340000 Z=0.39963000 Mo NPT= 781 R0=.000010000 RMT= 2.38 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.51840000 Y=0.16470000 Z=0.17488000 MULT=12 ISPLIT= 8 -3: X=0.48160000 Y=0.83530000 Z=0.82512000 -3: X=0.35370000 Y=0.51840000 Z=0.67488000 -3: X=0.64630000 Y=0.48160000 Z=0.32512000 -3: X=0.83530000 Y=0.35370000 Z=0.17488000 -3: X=0.16470000 Y=0.64630000 Z=0.82512000 -3: X=0.48160000 Y=0.83530000 Z=0.67488000 -3: X=0.51840000 Y=0.16470000 Z=0.32512000 -3: X=0.64630000 Y=0.48160000 Z=0.17488000 -3: X=0.35370000 Y=0.51840000 Z=0.82512000 -3: X=0.16470000 Y=0.64630000 Z=0.67488000 -3: X=0.83530000 Y=0.35370000 Z=0.32512000 Mo NPT= 781 R0=.000010000 RMT= 2.38 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.49810000 Y=0.31220000 Z=0.25000000 MULT= 6 ISPLIT= 8 -4: X=0.50190000 Y=0.68780000 Z=0.75000000 -4: X=0.18590000 Y=0.49810000 Z=0.75000000 -4: X=0.81410000 Y=0.50190000 Z=0.25000000 -4: X=0.68780000 Y=0.18590000 Z=0.25000000 -4: X=0.31220000 Y=0.81410000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.38 Z: 42.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33760000 Y=0.29360000 Z=0.02958000 MULT=12 ISPLIT= 8 -5: X=0.66240000 Y=0.70640000 Z=0.97042000 -5: X=0.04400000 Y=0.33760000 Z=0.52958000 -5: X=0.95600000 Y=0.66240000 Z=0.47042000 -5: X=0.70640000 Y=0.04400000 Z=0.02958000 -5: X=0.29360000 Y=0.95600000 Z=0.97042000 -5: X=0.66240000 Y=0.70640000 Z=0.52958000 -5: X=0.33760000 Y=0.29360000 Z=0.47042000 -5: X=0.95600000 Y=0.66240000 Z=0.02958000 -5: X=0.04400000 Y=0.33760000 Z=0.97042000 -5: X=0.29360000 Y=0.95600000 Z=0.52958000 -5: X=0.70640000 Y=0.04400000 Z=0.47042000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37640000 Y=0.00630000 Z=0.09918000 MULT=12 ISPLIT= 8 -6: X=0.62360000 Y=0.99370000 Z=0.90082000 -6: X=0.37010000 Y=0.37640000 Z=0.59918000 -6: X=0.62990000 Y=0.62360000 Z=0.40082000 -6: X=0.99370000 Y=0.37010000 Z=0.09918000 -6: X=0.00630000 Y=0.62990000 Z=0.90082000 -6: X=0.62360000 Y=0.99370000 Z=0.59918000 -6: X=0.37640000 Y=0.00630000 Z=0.40082000 -6: X=0.62990000 Y=0.62360000 Z=0.09918000 -6: X=0.37010000 Y=0.37640000 Z=0.90082000 -6: X=0.00630000 Y=0.62990000 Z=0.59918000 -6: X=0.99370000 Y=0.37010000 Z=0.40082000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.33420000 Y=0.29030000 Z=0.17533000 MULT=12 ISPLIT= 8 -7: X=0.66580000 Y=0.70970000 Z=0.82467000 -7: X=0.04390000 Y=0.33420000 Z=0.67533000 -7: X=0.95610000 Y=0.66580000 Z=0.32467000 -7: X=0.70970000 Y=0.04390000 Z=0.17533000 -7: X=0.29030000 Y=0.95610000 Z=0.82467000 -7: X=0.66580000 Y=0.70970000 Z=0.67533000 -7: X=0.33420000 Y=0.29030000 Z=0.32467000 -7: X=0.95610000 Y=0.66580000 Z=0.17533000 -7: X=0.04390000 Y=0.33420000 Z=0.82467000 -7: X=0.29030000 Y=0.95610000 Z=0.67533000 -7: X=0.70970000 Y=0.04390000 Z=0.32467000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00030000 Y=0.37800000 Z=0.25000000 MULT= 6 ISPLIT= 8 -8: X=0.99970000 Y=0.62200000 Z=0.75000000 -8: X=0.62230000 Y=0.00030000 Z=0.75000000 -8: X=0.37770000 Y=0.99970000 Z=0.25000000 -8: X=0.62200000 Y=0.62230000 Z=0.25000000 -8: X=0.37800000 Y=0.37770000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.04328000 MULT= 4 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.95672000 -9: X=0.66666666 Y=0.33333333 Z=0.54328000 -9: X=0.33333334 Y=0.66666667 Z=0.45672000 Se NPT= 781 R0=.000050000 RMT= 2.38 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.33333333 Y=0.66666667 Z=0.16787000 MULT= 4 ISPLIT= 4 -10: X=0.66666667 Y=0.33333333 Z=0.83213000 -10: X=0.66666666 Y=0.33333333 Z=0.66787000 -10: X=0.33333334 Y=0.66666667 Z=0.33213000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 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=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -11: X=0.00000000 Y=0.00000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.00000000 Z=0.09476000 MULT= 4 ISPLIT= 4 -12: X=0.00000000 Y=0.00000000 Z=0.90524000 -12: X=0.00000000 Y=0.00000000 Z=0.59476000 -12: X=0.00000000 Y=0.00000000 Z=0.40524000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000