H LATTICE,NONEQUIV.ATOMS 16 174 P-6 MODE OF CALC=RELA unit=bohr 25.301543 25.301543 15.193398 90.000000 90.000000120.000000 ATOM -1: X=0.29503000 Y=0.00417000 Z=0.50000000 MULT= 3 ISPLIT= 8 -1: X=0.70914000 Y=0.70497000 Z=0.50000000 -1: X=0.99583000 Y=0.29086000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00423000 Y=0.29357000 Z=0.00000000 MULT= 3 ISPLIT= 8 -2: X=0.28934000 Y=0.99577000 Z=0.00000000 -2: X=0.70643000 Y=0.71066000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18413000 Y=0.33297000 Z=0.24690000 MULT= 6 ISPLIT= 8 -3: X=0.14884000 Y=0.81587000 Z=0.75310000 -3: X=0.66703000 Y=0.85116000 Z=0.24690000 -3: X=0.18413000 Y=0.33297000 Z=0.75310000 -3: X=0.14884000 Y=0.81587000 Z=0.24690000 -3: X=0.66703000 Y=0.85116000 Z=0.75310000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33353000 Y=0.18427000 Z=0.24890000 MULT= 6 ISPLIT= 8 -4: X=0.85074000 Y=0.66647000 Z=0.75110000 -4: X=0.81573000 Y=0.14926000 Z=0.24890000 -4: X=0.33353000 Y=0.18427000 Z=0.75110000 -4: X=0.85074000 Y=0.66647000 Z=0.24890000 -4: X=0.81573000 Y=0.14926000 Z=0.75110000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00003000 Y=0.46337000 Z=0.24770000 MULT= 6 ISPLIT= 8 -5: X=0.46334000 Y=0.99997000 Z=0.75230000 -5: X=0.53663000 Y=0.53666000 Z=0.24770000 -5: X=0.00003000 Y=0.46337000 Z=0.75230000 -5: X=0.46334000 Y=0.99997000 Z=0.24770000 -5: X=0.53663000 Y=0.53666000 Z=0.75230000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.37043000 Y=0.36677000 Z=0.50000000 MULT= 3 ISPLIT= 8 -6: X=0.99634000 Y=0.62957000 Z=0.50000000 -6: X=0.63323000 Y=0.00366000 Z=0.50000000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.36693000 Y=0.37057000 Z=0.00000000 MULT= 3 ISPLIT= 8 -7: X=0.00364000 Y=0.63307000 Z=0.00000000 -7: X=0.62943000 Y=0.99636000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.45 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.25050000 MULT= 2 ISPLIT= 4 -8: X=0.33333334 Y=0.66666667 Z=0.74950000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.25130000 MULT= 2 ISPLIT= 4 -9: X=0.00000000 Y=0.00000000 Z=0.74870000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.66666667 Y=0.33333333 Z=0.25180000 MULT= 2 ISPLIT= 4 -10: X=0.66666666 Y=0.33333333 Z=0.74820000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.11073000 Y=0.52857000 Z=0.50000000 MULT= 3 ISPLIT= 8 -11: X=0.41784000 Y=0.88927000 Z=0.50000000 -11: X=0.47143000 Y=0.58216000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.01 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=0.44303000 Y=0.21847000 Z=0.50000000 MULT= 3 ISPLIT= 8 -12: X=0.77544000 Y=0.55697000 Z=0.50000000 -12: X=0.78153000 Y=0.22456000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -13: X=0.13913000 Y=0.22117000 Z=0.50000000 MULT= 3 ISPLIT= 8 -13: X=0.08204000 Y=0.86087000 Z=0.50000000 -13: X=0.77883000 Y=0.91796000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -14: X=0.21973000 Y=0.44347000 Z=0.00000000 MULT= 3 ISPLIT= 8 -14: X=0.22374000 Y=0.78027000 Z=0.00000000 -14: X=0.55653000 Y=0.77626000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -15: X=0.52883000 Y=0.11107000 Z=0.00000000 MULT= 3 ISPLIT= 8 -15: X=0.58224000 Y=0.47117000 Z=0.00000000 -15: X=0.88893000 Y=0.41776000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.01 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 -16: X=0.22063000 Y=0.13947000 Z=0.00000000 MULT= 3 ISPLIT= 8 -16: X=0.91884000 Y=0.77937000 Z=0.00000000 -16: X=0.86053000 Y=0.08116000 Z=0.00000000 S NPT= 781 R0=.000100000 RMT= 2.01 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000