H LATTICE,NONEQUIV.ATOMS 12 176 P63/m MODE OF CALC=RELA unit=bohr 17.674420 17.674420 55.353858 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.16415000 MULT= 4 ISPLIT= 4 -1: X=0.66666667 Y=0.33333333 Z=0.83585000 -1: X=0.66666666 Y=0.33333333 Z=0.66415000 -1: X=0.33333334 Y=0.66666667 Z=0.33585000 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 -2: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: 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 -3: X=0.00000000 Y=0.00000000 Z=0.09169000 MULT= 4 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.90831000 -3: X=0.00000000 Y=0.00000000 Z=0.59169000 -3: X=0.00000000 Y=0.00000000 Z=0.40831000 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 -4: X=0.51247000 Y=0.16047000 Z=0.02210000 MULT=12 ISPLIT= 8 -4: X=0.48753000 Y=0.83953000 Z=0.97790000 -4: X=0.35200000 Y=0.51247000 Z=0.52210000 -4: X=0.64800000 Y=0.48753000 Z=0.47790000 -4: X=0.83953000 Y=0.35200000 Z=0.02210000 -4: X=0.16047000 Y=0.64800000 Z=0.97790000 -4: X=0.48753000 Y=0.83953000 Z=0.52210000 -4: X=0.51247000 Y=0.16047000 Z=0.47790000 -4: X=0.64800000 Y=0.48753000 Z=0.02210000 -4: X=0.35200000 Y=0.51247000 Z=0.97790000 -4: X=0.16047000 Y=0.64800000 Z=0.52210000 -4: X=0.83953000 Y=0.35200000 Z=0.47790000 Mo NPT= 781 R0=.000010000 RMT= 2.43 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=0.49421000 Y=0.31641000 Z=0.09979000 MULT=12 ISPLIT= 8 -5: X=0.50579000 Y=0.68359000 Z=0.90021000 -5: X=0.17780000 Y=0.49421000 Z=0.59979000 -5: X=0.82220000 Y=0.50579000 Z=0.40021000 -5: X=0.68359000 Y=0.17780000 Z=0.09979000 -5: X=0.31641000 Y=0.82220000 Z=0.90021000 -5: X=0.50579000 Y=0.68359000 Z=0.59979000 -5: X=0.49421000 Y=0.31641000 Z=0.40021000 -5: X=0.82220000 Y=0.50579000 Z=0.09979000 -5: X=0.17780000 Y=0.49421000 Z=0.90021000 -5: X=0.31641000 Y=0.82220000 Z=0.59979000 -5: X=0.68359000 Y=0.17780000 Z=0.40021000 Mo NPT= 781 R0=.000010000 RMT= 2.43 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 -6: X=0.51254000 Y=0.15971000 Z=0.17467000 MULT=12 ISPLIT= 8 -6: X=0.48746000 Y=0.84029000 Z=0.82533000 -6: X=0.35283000 Y=0.51254000 Z=0.67467000 -6: X=0.64717000 Y=0.48746000 Z=0.32533000 -6: X=0.84029000 Y=0.35283000 Z=0.17467000 -6: X=0.15971000 Y=0.64717000 Z=0.82533000 -6: X=0.48746000 Y=0.84029000 Z=0.67467000 -6: X=0.51254000 Y=0.15971000 Z=0.32533000 -6: X=0.64717000 Y=0.48746000 Z=0.17467000 -6: X=0.35283000 Y=0.51254000 Z=0.82533000 -6: X=0.15971000 Y=0.64717000 Z=0.67467000 -6: X=0.84029000 Y=0.35283000 Z=0.32533000 Mo NPT= 781 R0=.000010000 RMT= 2.43 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 -7: X=0.49349000 Y=0.31341000 Z=0.25000000 MULT= 6 ISPLIT= 8 -7: X=0.50651000 Y=0.68659000 Z=0.75000000 -7: X=0.18008000 Y=0.49349000 Z=0.75000000 -7: X=0.81992000 Y=0.50651000 Z=0.25000000 -7: X=0.68659000 Y=0.18008000 Z=0.25000000 -7: X=0.31341000 Y=0.81992000 Z=0.75000000 Mo NPT= 781 R0=.000010000 RMT= 2.43 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 -8: X=0.34820000 Y=0.29890000 Z=0.02915000 MULT=12 ISPLIT= 8 -8: X=0.65180000 Y=0.70110000 Z=0.97085000 -8: X=0.04930000 Y=0.34820000 Z=0.52915000 -8: X=0.95070000 Y=0.65180000 Z=0.47085000 -8: X=0.70110000 Y=0.04930000 Z=0.02915000 -8: X=0.29890000 Y=0.95070000 Z=0.97085000 -8: X=0.65180000 Y=0.70110000 Z=0.52915000 -8: X=0.34820000 Y=0.29890000 Z=0.47085000 -8: X=0.95070000 Y=0.65180000 Z=0.02915000 -8: X=0.04930000 Y=0.34820000 Z=0.97085000 -8: X=0.29890000 Y=0.95070000 Z=0.52915000 -8: X=0.70110000 Y=0.04930000 Z=0.47085000 S NPT= 781 R0=.000100000 RMT= 2.09 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=0.37960000 Y=0.01360000 Z=0.09876000 MULT=12 ISPLIT= 8 -9: X=0.62040000 Y=0.98640000 Z=0.90124000 -9: X=0.36600000 Y=0.37960000 Z=0.59876000 -9: X=0.63400000 Y=0.62040000 Z=0.40124000 -9: X=0.98640000 Y=0.36600000 Z=0.09876000 -9: X=0.01360000 Y=0.63400000 Z=0.90124000 -9: X=0.62040000 Y=0.98640000 Z=0.59876000 -9: X=0.37960000 Y=0.01360000 Z=0.40124000 -9: X=0.63400000 Y=0.62040000 Z=0.09876000 -9: X=0.36600000 Y=0.37960000 Z=0.90124000 -9: X=0.01360000 Y=0.63400000 Z=0.59876000 -9: X=0.98640000 Y=0.36600000 Z=0.40124000 S NPT= 781 R0=.000100000 RMT= 2.09 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=0.34190000 Y=0.29420000 Z=0.17475000 MULT=12 ISPLIT= 8 -10: X=0.65810000 Y=0.70580000 Z=0.82525000 -10: X=0.04770000 Y=0.34190000 Z=0.67475000 -10: X=0.95230000 Y=0.65810000 Z=0.32525000 -10: X=0.70580000 Y=0.04770000 Z=0.17475000 -10: X=0.29420000 Y=0.95230000 Z=0.82525000 -10: X=0.65810000 Y=0.70580000 Z=0.67475000 -10: X=0.34190000 Y=0.29420000 Z=0.32525000 -10: X=0.95230000 Y=0.65810000 Z=0.17475000 -10: X=0.04770000 Y=0.34190000 Z=0.82525000 -10: X=0.29420000 Y=0.95230000 Z=0.67475000 -10: X=0.70580000 Y=0.04770000 Z=0.32525000 S NPT= 781 R0=.000100000 RMT= 2.09 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=0.38130000 Y=0.00780000 Z=0.25000000 MULT= 6 ISPLIT= 8 -11: X=0.61870000 Y=0.99220000 Z=0.75000000 -11: X=0.37350000 Y=0.38130000 Z=0.75000000 -11: X=0.62650000 Y=0.61870000 Z=0.25000000 -11: X=0.99220000 Y=0.37350000 Z=0.25000000 -11: X=0.00780000 Y=0.62650000 Z=0.75000000 S NPT= 781 R0=.000100000 RMT= 2.09 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=0.33333333 Y=0.66666667 Z=0.04112000 MULT= 4 ISPLIT= 4 -12: X=0.66666667 Y=0.33333333 Z=0.95888000 -12: X=0.66666666 Y=0.33333333 Z=0.54112000 -12: X=0.33333334 Y=0.66666667 Z=0.45888000 S NPT= 781 R0=.000100000 RMT= 2.09 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000