H LATTICE,NONEQUIV.ATOMS 16 152 P3121 MODE OF CALC=RELA unit=bohr 13.098259 13.098259 50.642771 90.000000 90.000000120.000000 ATOM -1: X=0.00838000 Y=0.53208000 Z=0.39107000 MULT= 6 ISPLIT= 8 -1: X=0.46792000 Y=0.47630000 Z=0.72440333 -1: X=0.53208000 Y=0.00838000 Z=0.60893000 -1: X=0.52370000 Y=0.99162000 Z=0.05773667 -1: X=0.99162000 Y=0.52370000 Z=0.94226333 -1: X=0.47630000 Y=0.46792000 Z=0.27559667 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=0.92661000 Y=0.00000000 Z=0.83333333 MULT= 3 ISPLIT= 8 -2: X=0.00000000 Y=0.92661000 Z=0.16666666 -2: X=0.07339000 Y=0.07339000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.06890000 Y=0.06820000 Z=0.04458000 MULT= 6 ISPLIT= 8 -3: X=0.93180000 Y=0.00070000 Z=0.37791333 -3: X=0.06820000 Y=0.06890000 Z=0.95542000 -3: X=0.99930000 Y=0.93110000 Z=0.71124667 -3: X=0.93110000 Y=0.99930000 Z=0.28875333 -3: X=0.00070000 Y=0.93180000 Z=0.62208667 O NPT= 781 R0=.000100000 RMT= 1.30 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 -4: X=0.02550000 Y=0.48980000 Z=0.08507000 MULT= 6 ISPLIT= 8 -4: X=0.51020000 Y=0.53570000 Z=0.41840333 -4: X=0.48980000 Y=0.02550000 Z=0.91493000 -4: X=0.46430000 Y=0.97450000 Z=0.75173667 -4: X=0.97450000 Y=0.46430000 Z=0.24826333 -4: X=0.53570000 Y=0.51020000 Z=0.58159667 B NPT= 781 R0=.000100000 RMT= 1.12 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.15610000 Y=0.65260000 Z=0.24407000 MULT= 6 ISPLIT= 8 -5: X=0.34740000 Y=0.50350000 Z=0.57740333 -5: X=0.65260000 Y=0.15610000 Z=0.75593000 -5: X=0.49650000 Y=0.84390000 Z=0.91073667 -5: X=0.84390000 Y=0.49650000 Z=0.08926333 -5: X=0.50350000 Y=0.34740000 Z=0.42259667 O NPT= 781 R0=.000100000 RMT= 1.30 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 -6: X=0.22710000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -6: X=0.00000000 Y=0.22710000 Z=0.66666666 -6: X=0.77290000 Y=0.77290000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.30 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.35420000 Y=0.50390000 Z=0.12657000 MULT= 6 ISPLIT= 8 -7: X=0.49610000 Y=0.85030000 Z=0.45990333 -7: X=0.50390000 Y=0.35420000 Z=0.87343000 -7: X=0.14970000 Y=0.64580000 Z=0.79323667 -7: X=0.64580000 Y=0.14970000 Z=0.20676333 -7: X=0.85030000 Y=0.49610000 Z=0.54009667 B NPT= 781 R0=.000100000 RMT= 1.12 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.36840000 Y=0.37910000 Z=0.08774000 MULT= 6 ISPLIT= 8 -8: X=0.62090000 Y=0.98930000 Z=0.42107333 -8: X=0.37910000 Y=0.36840000 Z=0.91226000 -8: X=0.01070000 Y=0.63160000 Z=0.75440667 -8: X=0.63160000 Y=0.01070000 Z=0.24559333 -8: X=0.98930000 Y=0.62090000 Z=0.57892667 O NPT= 781 R0=.000100000 RMT= 1.30 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=0.08880000 Y=0.42070000 Z=0.04237000 MULT= 6 ISPLIT= 8 -9: X=0.57930000 Y=0.66810000 Z=0.37570333 -9: X=0.42070000 Y=0.08880000 Z=0.95763000 -9: X=0.33190000 Y=0.91120000 Z=0.70903667 -9: X=0.91120000 Y=0.33190000 Z=0.29096333 -9: X=0.66810000 Y=0.57930000 Z=0.62429667 O NPT= 781 R0=.000100000 RMT= 1.30 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 -10: X=0.50060000 Y=0.07710000 Z=0.16958000 MULT= 6 ISPLIT= 8 -10: X=0.92290000 Y=0.42350000 Z=0.50291333 -10: X=0.07710000 Y=0.50060000 Z=0.83042000 -10: X=0.57650000 Y=0.49940000 Z=0.83624667 -10: X=0.49940000 Y=0.57650000 Z=0.16375333 -10: X=0.42350000 Y=0.92290000 Z=0.49708667 O NPT= 781 R0=.000100000 RMT= 1.30 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=0.64110000 Y=0.39550000 Z=0.14367000 MULT= 6 ISPLIT= 8 -11: X=0.60450000 Y=0.24560000 Z=0.47700333 -11: X=0.39550000 Y=0.64110000 Z=0.85633000 -11: X=0.75440000 Y=0.35890000 Z=0.81033667 -11: X=0.35890000 Y=0.75440000 Z=0.18966333 -11: X=0.24560000 Y=0.60450000 Z=0.52299667 Li NPT= 781 R0=.000100000 RMT= 1.53 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.18470000 Y=0.55800000 Z=0.12454000 MULT= 6 ISPLIT= 8 -12: X=0.44200000 Y=0.62670000 Z=0.45787333 -12: X=0.55800000 Y=0.18470000 Z=0.87546000 -12: X=0.37330000 Y=0.81530000 Z=0.79120667 -12: X=0.81530000 Y=0.37330000 Z=0.20879333 -12: X=0.62670000 Y=0.44200000 Z=0.54212667 O NPT= 781 R0=.000100000 RMT= 1.30 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 -13: X=0.22070000 Y=0.30810000 Z=0.04317000 MULT= 6 ISPLIT= 8 -13: X=0.69190000 Y=0.91260000 Z=0.37650333 -13: X=0.30810000 Y=0.22070000 Z=0.95683000 -13: X=0.08740000 Y=0.77930000 Z=0.70983667 -13: X=0.77930000 Y=0.08740000 Z=0.29016333 -13: X=0.91260000 Y=0.69190000 Z=0.62349667 B NPT= 781 R0=.000100000 RMT= 1.12 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.03870000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -14: X=0.00000000 Y=0.03870000 Z=0.66666666 -14: X=0.96130000 Y=0.96130000 Z=0.00000000 B NPT= 781 R0=.000100000 RMT= 1.12 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -15: X=0.45800000 Y=0.11500000 Z=0.37660000 MULT= 6 ISPLIT= 8 -15: X=0.88500000 Y=0.34300000 Z=0.70993333 -15: X=0.11500000 Y=0.45800000 Z=0.62340000 -15: X=0.65700000 Y=0.54200000 Z=0.04326667 -15: X=0.54200000 Y=0.65700000 Z=0.95673333 -15: X=0.34300000 Y=0.88500000 Z=0.29006667 Li NPT= 781 R0=.000100000 RMT= 1.53 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.62940000 Y=0.00000000 Z=0.33333333 MULT= 3 ISPLIT= 8 -16: X=0.00000000 Y=0.62940000 Z=0.66666666 -16: X=0.37060000 Y=0.37060000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.30 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000