P LATTICE,NONEQUIV.ATOMS 19 19 P212121 MODE OF CALC=RELA unit=bohr 19.500084 19.503863 19.501974 90.000000 90.000000 90.000000 ATOM -1: X=0.16810000 Y=0.66810000 Z=0.33190000 MULT= 4 ISPLIT= 8 -1: X=0.33190000 Y=0.33190000 Z=0.83190000 -1: X=0.66810000 Y=0.83190000 Z=0.66810000 -1: X=0.83190000 Y=0.16810000 Z=0.16810000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.41260000 Y=0.08740000 Z=0.41260000 MULT= 4 ISPLIT= 8 -2: X=0.08740000 Y=0.91260000 Z=0.91260000 -2: X=0.91260000 Y=0.41260000 Z=0.58740000 -2: X=0.58740000 Y=0.58740000 Z=0.08740000 Cd NPT= 781 R0=.000010000 RMT= 2.25 Z: 48.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18520000 Y=0.31490000 Z=0.18500000 MULT= 4 ISPLIT= 8 -3: X=0.31480000 Y=0.68510000 Z=0.68500000 -3: X=0.68520000 Y=0.18510000 Z=0.81500000 -3: X=0.81480000 Y=0.81490000 Z=0.31500000 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 -4: X=0.05200000 Y=0.05200000 Z=0.55190000 MULT= 4 ISPLIT= 8 -4: X=0.44800000 Y=0.94800000 Z=0.05190000 -4: X=0.55200000 Y=0.44800000 Z=0.44810000 -4: X=0.94800000 Y=0.55200000 Z=0.94810000 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 -5: X=0.51340000 Y=0.27550000 Z=0.12390000 MULT= 4 ISPLIT= 8 -5: X=0.98660000 Y=0.72450000 Z=0.62390000 -5: X=0.01340000 Y=0.22450000 Z=0.87610000 -5: X=0.48660000 Y=0.77550000 Z=0.37610000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -6: X=0.22430000 Y=0.37610000 Z=0.51330000 MULT= 4 ISPLIT= 8 -6: X=0.27570000 Y=0.62390000 Z=0.01330000 -6: X=0.72430000 Y=0.12390000 Z=0.48670000 -6: X=0.77570000 Y=0.87610000 Z=0.98670000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -7: X=0.37590000 Y=0.01330000 Z=0.72450000 MULT= 4 ISPLIT= 8 -7: X=0.12410000 Y=0.98670000 Z=0.22450000 -7: X=0.87590000 Y=0.48670000 Z=0.27550000 -7: X=0.62410000 Y=0.51330000 Z=0.77550000 S NPT= 781 R0=.000100000 RMT= 1.32 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 -8: X=0.46610000 Y=0.18630000 Z=0.22290000 MULT= 4 ISPLIT= 8 -8: X=0.03390000 Y=0.81370000 Z=0.72290000 -8: X=0.96610000 Y=0.31370000 Z=0.77710000 -8: X=0.53390000 Y=0.68630000 Z=0.27710000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.31370000 Y=0.27620000 Z=0.46530000 MULT= 4 ISPLIT= 8 -9: X=0.18630000 Y=0.72380000 Z=0.96530000 -9: X=0.81370000 Y=0.22380000 Z=0.53470000 -9: X=0.68630000 Y=0.77620000 Z=0.03470000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.25270000 Y=0.59200000 Z=0.14790000 MULT= 4 ISPLIT= 8 -10: X=0.24730000 Y=0.40800000 Z=0.64790000 -10: X=0.75270000 Y=0.90800000 Z=0.85210000 -10: X=0.74730000 Y=0.09200000 Z=0.35210000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.49430000 Y=0.40820000 Z=0.16900000 MULT= 4 ISPLIT= 8 -11: X=0.00570000 Y=0.59180000 Z=0.66900000 -11: X=0.99430000 Y=0.09180000 Z=0.83100000 -11: X=0.50570000 Y=0.90820000 Z=0.33100000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -12: X=0.64720000 Y=0.25250000 Z=0.09280000 MULT= 4 ISPLIT= 8 -12: X=0.85280000 Y=0.74750000 Z=0.59280000 -12: X=0.14720000 Y=0.24750000 Z=0.90720000 -12: X=0.35280000 Y=0.75250000 Z=0.40720000 O NPT= 781 R0=.000100000 RMT= 1.38 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=0.09230000 Y=0.33090000 Z=0.49420000 MULT= 4 ISPLIT= 8 -13: X=0.40770000 Y=0.66910000 Z=0.99420000 -13: X=0.59230000 Y=0.16910000 Z=0.50580000 -13: X=0.90770000 Y=0.83090000 Z=0.00580000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -14: X=0.16970000 Y=0.00600000 Z=0.09140000 MULT= 4 ISPLIT= 8 -14: X=0.33030000 Y=0.99400000 Z=0.59140000 -14: X=0.66970000 Y=0.49400000 Z=0.90860000 -14: X=0.83030000 Y=0.50600000 Z=0.40860000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -15: X=0.22290000 Y=0.03460000 Z=0.31380000 MULT= 4 ISPLIT= 8 -15: X=0.27710000 Y=0.96540000 Z=0.81380000 -15: X=0.72290000 Y=0.46540000 Z=0.68620000 -15: X=0.77710000 Y=0.53460000 Z=0.18620000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -16: X=0.43870000 Y=0.25110000 Z=0.00600000 MULT= 4 ISPLIT= 8 -16: X=0.06130000 Y=0.74890000 Z=0.50600000 -16: X=0.93870000 Y=0.24890000 Z=0.99400000 -16: X=0.56130000 Y=0.75110000 Z=0.49400000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -17: X=0.24770000 Y=0.49390000 Z=0.43770000 MULT= 4 ISPLIT= 8 -17: X=0.25230000 Y=0.50610000 Z=0.93770000 -17: X=0.74770000 Y=0.00610000 Z=0.56230000 -17: X=0.75230000 Y=0.99390000 Z=0.06230000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -18: X=0.00590000 Y=0.06240000 Z=0.24690000 MULT= 4 ISPLIT= 8 -18: X=0.49410000 Y=0.93760000 Z=0.74690000 -18: X=0.50590000 Y=0.43760000 Z=0.75310000 -18: X=0.99410000 Y=0.56240000 Z=0.25310000 O NPT= 781 R0=.000100000 RMT= 1.38 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 -19: X=0.40740000 Y=0.14770000 Z=0.74790000 MULT= 4 ISPLIT= 8 -19: X=0.09260000 Y=0.85230000 Z=0.24790000 -19: X=0.90740000 Y=0.35230000 Z=0.25210000 -19: X=0.59260000 Y=0.64770000 Z=0.75210000 O NPT= 781 R0=.000100000 RMT= 1.38 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000