P LATTICE,NONEQUIV.ATOMS 21 11 P21/m MODE OF CALC=RELA unit=bohr 35.598661 12.534553 15.318120 90.000000 90.000000 90.440000 ATOM -1: X=0.34649000 Y=0.71850000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.65351000 Y=0.28150000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.44 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 -2: X=0.65579000 Y=0.27750000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.34421000 Y=0.72250000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.44 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 -3: X=0.15203000 Y=0.70648000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.84797000 Y=0.29352000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.44 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=0.84669000 Y=0.26070000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.15331000 Y=0.73930000 Z=0.75000000 Rb NPT= 781 R0=.000010000 RMT= 2.44 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=0.47059000 Y=0.25530000 Z=0.00283000 MULT= 4 ISPLIT= 8 -5: X=0.52941000 Y=0.74470000 Z=0.99717000 -5: X=0.52941000 Y=0.74470000 Z=0.50283000 -5: X=0.47059000 Y=0.25530000 Z=0.49717000 In NPT= 781 R0=.000010000 RMT= 1.91 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25236000 Y=0.25801000 Z=0.00782000 MULT= 4 ISPLIT= 8 -6: X=0.74764000 Y=0.74199000 Z=0.99218000 -6: X=0.74764000 Y=0.74199000 Z=0.50782000 -6: X=0.25236000 Y=0.25801000 Z=0.49218000 In NPT= 781 R0=.000010000 RMT= 1.91 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.03575000 Y=0.25532000 Z=0.50209000 MULT= 4 ISPLIT= 8 -7: X=0.96425000 Y=0.74468000 Z=0.49791000 -7: X=0.96425000 Y=0.74468000 Z=0.00209000 -7: X=0.03575000 Y=0.25532000 Z=0.99791000 In NPT= 781 R0=.000010000 RMT= 1.91 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.48530000 Y=0.22230000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.51470000 Y=0.77770000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.50550000 Y=0.72300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.49450000 Y=0.27700000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.22830000 Y=0.31540000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.77170000 Y=0.68460000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.72890000 Y=0.66990000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.27110000 Y=0.33010000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.04820000 Y=0.27930000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.95180000 Y=0.72070000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.95870000 Y=0.78850000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.04130000 Y=0.21150000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.35900000 Y=0.26140000 Z=0.07200000 MULT= 4 ISPLIT= 8 -14: X=0.64100000 Y=0.73860000 Z=0.92800000 -14: X=0.64100000 Y=0.73860000 Z=0.57200000 -14: X=0.35900000 Y=0.26140000 Z=0.42800000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.14380000 Y=0.25644000 Z=0.04930000 MULT= 4 ISPLIT= 8 -15: X=0.85620000 Y=0.74356000 Z=0.95070000 -15: X=0.85620000 Y=0.74356000 Z=0.54930000 -15: X=0.14380000 Y=0.25644000 Z=0.45070000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.56357000 Y=0.44100000 Z=0.01570000 MULT= 4 ISPLIT= 8 -16: X=0.43643000 Y=0.55900000 Z=0.98430000 -16: X=0.43643000 Y=0.55900000 Z=0.51570000 -16: X=0.56357000 Y=0.44100000 Z=0.48430000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.56356000 Y=0.06170000 Z=0.01500000 MULT= 4 ISPLIT= 8 -17: X=0.43644000 Y=0.93830000 Z=0.98500000 -17: X=0.43644000 Y=0.93830000 Z=0.51500000 -17: X=0.56356000 Y=0.06170000 Z=0.48500000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.24710000 Y=0.54670000 Z=0.03670000 MULT= 4 ISPLIT= 8 -18: X=0.75290000 Y=0.45330000 Z=0.96330000 -18: X=0.75290000 Y=0.45330000 Z=0.53670000 -18: X=0.24710000 Y=0.54670000 Z=0.46330000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.75550000 Y=0.04820000 Z=0.05770000 MULT= 4 ISPLIT= 8 -19: X=0.24450000 Y=0.95180000 Z=0.94230000 -19: X=0.24450000 Y=0.95180000 Z=0.55770000 -19: X=0.75550000 Y=0.04820000 Z=0.44230000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.05678000 Y=0.55540000 Z=0.03920000 MULT= 4 ISPLIT= 8 -20: X=0.94322000 Y=0.44460000 Z=0.96080000 -20: X=0.94322000 Y=0.44460000 Z=0.53920000 -20: X=0.05678000 Y=0.55540000 Z=0.46080000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.05722000 Y=0.93980000 Z=0.03220000 MULT= 4 ISPLIT= 8 -21: X=0.94278000 Y=0.06020000 Z=0.96780000 -21: X=0.94278000 Y=0.06020000 Z=0.53220000 -21: X=0.05722000 Y=0.93980000 Z=0.46780000 F NPT= 781 R0=.000100000 RMT= 1.72 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000