P LATTICE,NONEQUIV.ATOMS 23 11 P21/m MODE OF CALC=RELA unit=bohr 47.008827 25.498264 7.853324 90.000000 90.000000 96.571000 ATOM -1: X=0.05890000 Y=0.94800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.94110000 Y=0.05200000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.28700000 Y=0.12800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.71300000 Y=0.87200000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.53200000 Y=0.28020000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.46800000 Y=0.71980000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.76740000 Y=0.43870000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.23260000 Y=0.56130000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.80840000 Y=0.11580000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.19160000 Y=0.88420000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.57080000 Y=0.95120000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.42920000 Y=0.04880000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32920000 Y=0.80570000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.67080000 Y=0.19430000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.06430000 Y=0.57510000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.93570000 Y=0.42490000 Z=0.75000000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.13820000 Y=0.27500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.86180000 Y=0.72500000 Z=0.75000000 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=0.61870000 Y=0.58290000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.38130000 Y=0.41710000 Z=0.75000000 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=0.94890000 Y=0.89730000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.05110000 Y=0.10270000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -12: X=0.91540000 Y=0.19650000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.08460000 Y=0.80350000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -13: X=0.17920000 Y=0.03040000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.82080000 Y=0.96960000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -14: X=0.68320000 Y=0.03700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.31680000 Y=0.96300000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -15: X=0.73690000 Y=0.74830000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.26310000 Y=0.25170000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -16: X=0.41090000 Y=0.19300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.58910000 Y=0.80700000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -17: X=0.45060000 Y=0.89630000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.54940000 Y=0.10370000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -18: X=0.47840000 Y=0.58740000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.52160000 Y=0.41260000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -19: X=0.64610000 Y=0.32970000 Z=0.25000000 MULT= 2 ISPLIT= 8 -19: X=0.35390000 Y=0.67030000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -20: X=0.21720000 Y=0.73840000 Z=0.25000000 MULT= 2 ISPLIT= 8 -20: X=0.78280000 Y=0.26160000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -21: X=0.26150000 Y=0.44180000 Z=0.25000000 MULT= 2 ISPLIT= 8 -21: X=0.73850000 Y=0.55820000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -22: X=0.87250000 Y=0.51880000 Z=0.25000000 MULT= 2 ISPLIT= 8 -22: X=0.12750000 Y=0.48120000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 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 -23: X=0.01360000 Y=0.38710000 Z=0.25000000 MULT= 2 ISPLIT= 8 -23: X=0.98640000 Y=0.61290000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.41 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000