P LATTICE,NONEQUIV.ATOMS 23 11 P21/m MODE OF CALC=RELA unit=bohr 34.767181 32.195264 8.014329 90.000000 90.000000 90.580000 ATOM -1: X=0.75210000 Y=0.01150000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.24790000 Y=0.98850000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.82120000 Y=0.27070000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.17880000 Y=0.72930000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.65700000 Y=0.48420000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.34300000 Y=0.51580000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.73070000 Y=0.74360000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.26930000 Y=0.25640000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.37950000 Y=0.82570000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.62050000 Y=0.17430000 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=0.47650000 Y=0.32890000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.52350000 Y=0.67110000 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=0.42140000 Y=0.08320000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.57860000 Y=0.91680000 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=0.95820000 Y=0.68660000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.04180000 Y=0.31340000 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=0.12200000 Y=0.50810000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.87800000 Y=0.49190000 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 -10: X=0.02330000 Y=0.10680000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.97670000 Y=0.89320000 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 -11: X=0.55890000 Y=0.80080000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.44110000 Y=0.19920000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.59120000 Y=0.04090000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.40880000 Y=0.95910000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.64290000 Y=0.28090000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.35710000 Y=0.71910000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.91070000 Y=0.97900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.08930000 Y=0.02100000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.06170000 Y=0.80480000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.93830000 Y=0.19520000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.81810000 Y=0.57900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.18190000 Y=0.42100000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.23570000 Y=0.86020000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.76430000 Y=0.13980000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.95960000 Y=0.39420000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.04040000 Y=0.60580000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.23740000 Y=0.60680000 Z=0.25000000 MULT= 2 ISPLIT= 8 -19: X=0.76260000 Y=0.39320000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.12760000 Y=0.23600000 Z=0.25000000 MULT= 2 ISPLIT= 8 -20: X=0.87240000 Y=0.76400000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.48520000 Y=0.57040000 Z=0.25000000 MULT= 2 ISPLIT= 8 -21: X=0.51480000 Y=0.42960000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.33520000 Y=0.37610000 Z=0.25000000 MULT= 2 ISPLIT= 8 -22: X=0.66480000 Y=0.62390000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 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=0.27590000 Y=0.11450000 Z=0.25000000 MULT= 2 ISPLIT= 8 -23: X=0.72410000 Y=0.88550000 Z=0.75000000 Se NPT= 781 R0=.000050000 RMT= 2.40 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000