P LATTICE,NONEQUIV.ATOMS 19 11 P21/m MODE OF CALC=RELA unit=bohr 22.890442 13.804449 36.405574 90.000000 90.000000 94.480000 ATOM -1: X=0.34280000 Y=0.32080000 Z=0.14830000 MULT= 4 ISPLIT= 8 -1: X=0.65720000 Y=0.67920000 Z=0.85170000 -1: X=0.65720000 Y=0.67920000 Z=0.64830000 -1: X=0.34280000 Y=0.32080000 Z=0.35170000 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25100000 Y=0.24500000 Z=0.50010000 MULT= 4 ISPLIT= 8 -2: X=0.74900000 Y=0.75500000 Z=0.49990000 -2: X=0.74900000 Y=0.75500000 Z=0.00010000 -2: X=0.25100000 Y=0.24500000 Z=0.99990000 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16550000 Y=0.15450000 Z=0.64850000 MULT= 4 ISPLIT= 8 -3: X=0.83450000 Y=0.84550000 Z=0.35150000 -3: X=0.83450000 Y=0.84550000 Z=0.14850000 -3: X=0.16550000 Y=0.15450000 Z=0.85150000 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.19200000 Y=0.36700000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.80800000 Y=0.63300000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.16 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 -5: X=0.34500000 Y=0.57500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.65500000 Y=0.42500000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.16 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 -6: X=0.21330000 Y=0.02830000 Z=0.11020000 MULT= 4 ISPLIT= 8 -6: X=0.78670000 Y=0.97170000 Z=0.88980000 -6: X=0.78670000 Y=0.97170000 Z=0.61020000 -6: X=0.21330000 Y=0.02830000 Z=0.38980000 Se NPT= 781 R0=.000050000 RMT= 2.16 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 -7: X=0.39980000 Y=0.06080000 Z=0.07170000 MULT= 4 ISPLIT= 8 -7: X=0.60020000 Y=0.93920000 Z=0.92830000 -7: X=0.60020000 Y=0.93920000 Z=0.57170000 -7: X=0.39980000 Y=0.06080000 Z=0.42830000 Se NPT= 781 R0=.000050000 RMT= 2.16 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 -8: X=0.36760000 Y=0.54160000 Z=0.04180000 MULT= 4 ISPLIT= 8 -8: X=0.63240000 Y=0.45840000 Z=0.95820000 -8: X=0.63240000 Y=0.45840000 Z=0.54180000 -8: X=0.36760000 Y=0.54160000 Z=0.45820000 Se NPT= 781 R0=.000050000 RMT= 2.16 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 -9: X=0.19210000 Y=0.50110000 Z=0.08820000 MULT= 4 ISPLIT= 8 -9: X=0.80790000 Y=0.49890000 Z=0.91180000 -9: X=0.80790000 Y=0.49890000 Z=0.58820000 -9: X=0.19210000 Y=0.50110000 Z=0.41180000 Se NPT= 781 R0=.000050000 RMT= 2.16 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 -10: X=0.14620000 Y=0.46420000 Z=0.58460000 MULT= 4 ISPLIT= 8 -10: X=0.85380000 Y=0.53580000 Z=0.41540000 -10: X=0.85380000 Y=0.53580000 Z=0.08460000 -10: X=0.14620000 Y=0.46420000 Z=0.91540000 Se NPT= 781 R0=.000050000 RMT= 2.16 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 -11: X=0.03910000 Y=0.21710000 Z=0.53710000 MULT= 4 ISPLIT= 8 -11: X=0.96090000 Y=0.78290000 Z=0.46290000 -11: X=0.96090000 Y=0.78290000 Z=0.03710000 -11: X=0.03910000 Y=0.21710000 Z=0.96290000 Se NPT= 781 R0=.000050000 RMT= 2.16 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=0.73040000 Y=0.06640000 Z=0.07210000 MULT= 4 ISPLIT= 8 -12: X=0.26960000 Y=0.93360000 Z=0.92790000 -12: X=0.26960000 Y=0.93360000 Z=0.57210000 -12: X=0.73040000 Y=0.06640000 Z=0.42790000 Se NPT= 781 R0=.000050000 RMT= 2.16 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=0.37370000 Y=0.19970000 Z=0.61070000 MULT= 4 ISPLIT= 8 -13: X=0.62630000 Y=0.80030000 Z=0.38930000 -13: X=0.62630000 Y=0.80030000 Z=0.11070000 -13: X=0.37370000 Y=0.19970000 Z=0.88930000 Se NPT= 781 R0=.000050000 RMT= 2.16 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=0.96600000 Y=0.72400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.03400000 Y=0.27600000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.16 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=0.78600000 Y=0.59300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.21400000 Y=0.40700000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.16 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=0.40200000 Y=0.09200000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.59800000 Y=0.90800000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.49 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.56000000 Y=0.40200000 Z=0.15140000 MULT= 4 ISPLIT= 8 -17: X=0.44000000 Y=0.59800000 Z=0.84860000 -17: X=0.44000000 Y=0.59800000 Z=0.65140000 -17: X=0.56000000 Y=0.40200000 Z=0.34860000 Br NPT= 781 R0=.000050000 RMT= 2.49 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.98420000 Y=0.13920000 Z=0.14940000 MULT= 4 ISPLIT= 8 -18: X=0.01580000 Y=0.86080000 Z=0.85060000 -18: X=0.01580000 Y=0.86080000 Z=0.64940000 -18: X=0.98420000 Y=0.13920000 Z=0.35060000 Br NPT= 781 R0=.000050000 RMT= 2.49 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.75100000 Y=0.04400000 Z=0.25000000 MULT= 2 ISPLIT= 8 -19: X=0.24900000 Y=0.95600000 Z=0.75000000 Br NPT= 781 R0=.000050000 RMT= 2.49 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000