P LATTICE,NONEQUIV.ATOMS 25 17 P2221 MODE OF CALC=RELA unit=bohr 16.540773 16.640550 29.841799 90.000000 90.000000 90.000000 ATOM -1: X=0.00840000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.99160000 Y=0.00000000 Z=0.50000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.36520000 Y=0.66560000 Z=0.06178000 MULT= 4 ISPLIT= 8 -2: X=0.63480000 Y=0.33440000 Z=0.56178000 -2: X=0.36520000 Y=0.33440000 Z=0.93822000 -2: X=0.63480000 Y=0.66560000 Z=0.43822000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11610000 Y=0.56160000 Z=0.11801000 MULT= 4 ISPLIT= 8 -3: X=0.88390000 Y=0.43840000 Z=0.61801000 -3: X=0.11610000 Y=0.43840000 Z=0.88199000 -3: X=0.88390000 Y=0.56160000 Z=0.38199000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.36740000 Y=0.28890000 Z=0.52890000 MULT= 4 ISPLIT= 8 -4: X=0.63260000 Y=0.71110000 Z=0.02890000 -4: X=0.36740000 Y=0.71110000 Z=0.47110000 -4: X=0.63260000 Y=0.28890000 Z=0.97110000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.42790000 Y=0.17420000 Z=0.05002000 MULT= 4 ISPLIT= 8 -5: X=0.57210000 Y=0.82580000 Z=0.55002000 -5: X=0.42790000 Y=0.82580000 Z=0.94998000 -5: X=0.57210000 Y=0.17420000 Z=0.44998000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.15300000 Y=0.36200000 Z=0.62453000 MULT= 4 ISPLIT= 8 -6: X=0.84700000 Y=0.63800000 Z=0.12453000 -6: X=0.15300000 Y=0.63800000 Z=0.37547000 -6: X=0.84700000 Y=0.36200000 Z=0.87547000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.32160000 Y=0.23240000 Z=0.00244000 MULT= 4 ISPLIT= 8 -7: X=0.67840000 Y=0.76760000 Z=0.50244000 -7: X=0.32160000 Y=0.76760000 Z=0.99756000 -7: X=0.67840000 Y=0.23240000 Z=0.49756000 O NPT= 781 R0=.000100000 RMT= 1.31 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 -8: X=0.22300000 Y=0.29330000 Z=0.54974000 MULT= 4 ISPLIT= 8 -8: X=0.77700000 Y=0.70670000 Z=0.04974000 -8: X=0.22300000 Y=0.70670000 Z=0.45026000 -8: X=0.77700000 Y=0.29330000 Z=0.95026000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.01140000 Y=0.67160000 Z=0.11622000 MULT= 4 ISPLIT= 8 -9: X=0.98860000 Y=0.32840000 Z=0.61622000 -9: X=0.01140000 Y=0.32840000 Z=0.88378000 -9: X=0.98860000 Y=0.67160000 Z=0.38378000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.26970000 Y=0.57610000 Z=0.10437000 MULT= 4 ISPLIT= 8 -10: X=0.73030000 Y=0.42390000 Z=0.60437000 -10: X=0.26970000 Y=0.42390000 Z=0.89563000 -10: X=0.73030000 Y=0.57610000 Z=0.39563000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.48070000 Y=0.35580000 Z=0.57479000 MULT= 4 ISPLIT= 8 -11: X=0.51930000 Y=0.64420000 Z=0.07479000 -11: X=0.48070000 Y=0.64420000 Z=0.42521000 -11: X=0.51930000 Y=0.35580000 Z=0.92521000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.58420000 Y=0.20260000 Z=0.04182000 MULT= 4 ISPLIT= 8 -12: X=0.41580000 Y=0.79740000 Z=0.54182000 -12: X=0.58420000 Y=0.79740000 Z=0.95818000 -12: X=0.41580000 Y=0.20260000 Z=0.45818000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.39910000 Y=0.06750000 Z=0.11022000 MULT= 4 ISPLIT= 8 -13: X=0.60090000 Y=0.93250000 Z=0.61022000 -13: X=0.39910000 Y=0.93250000 Z=0.88978000 -13: X=0.60090000 Y=0.06750000 Z=0.38978000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.07570000 Y=0.40740000 Z=0.13568000 MULT= 4 ISPLIT= 8 -14: X=0.92430000 Y=0.59260000 Z=0.63568000 -14: X=0.07570000 Y=0.59260000 Z=0.86432000 -14: X=0.92430000 Y=0.40740000 Z=0.36432000 O NPT= 781 R0=.000100000 RMT= 1.31 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=0.50000000 Y=0.47410000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.50000000 Y=0.52590000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -16: X=0.17860000 Y=0.12190000 Z=0.30286000 MULT= 4 ISPLIT= 8 -16: X=0.82140000 Y=0.87810000 Z=0.80286000 -16: X=0.17860000 Y=0.87810000 Z=0.69714000 -16: X=0.82140000 Y=0.12190000 Z=0.19714000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.07840000 Y=0.37620000 Z=0.35954000 MULT= 4 ISPLIT= 8 -17: X=0.92160000 Y=0.62380000 Z=0.85954000 -17: X=0.07840000 Y=0.62380000 Z=0.64046000 -17: X=0.92160000 Y=0.37620000 Z=0.14046000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.22160000 Y=0.14690000 Z=0.72288000 MULT= 4 ISPLIT= 8 -18: X=0.77840000 Y=0.85310000 Z=0.22288000 -18: X=0.22160000 Y=0.85310000 Z=0.27712000 -18: X=0.77840000 Y=0.14690000 Z=0.77712000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.32120000 Y=0.04180000 Z=0.18322000 MULT= 4 ISPLIT= 8 -19: X=0.67880000 Y=0.95820000 Z=0.68322000 -19: X=0.32120000 Y=0.95820000 Z=0.81678000 -19: X=0.67880000 Y=0.04180000 Z=0.31678000 B NPT= 781 R0=.000100000 RMT= 1.13 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.27720000 Y=0.15710000 Z=0.23773000 MULT= 4 ISPLIT= 8 -20: X=0.72280000 Y=0.84290000 Z=0.73773000 -20: X=0.27720000 Y=0.84290000 Z=0.76227000 -20: X=0.72280000 Y=0.15710000 Z=0.26227000 O NPT= 781 R0=.000100000 RMT= 1.31 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 -21: X=0.21100000 Y=0.29370000 Z=0.70242000 MULT= 4 ISPLIT= 8 -21: X=0.78900000 Y=0.70630000 Z=0.20242000 -21: X=0.21100000 Y=0.70630000 Z=0.29758000 -21: X=0.78900000 Y=0.29370000 Z=0.79758000 O NPT= 781 R0=.000100000 RMT= 1.31 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 -22: X=0.18840000 Y=0.47460000 Z=0.36691000 MULT= 4 ISPLIT= 8 -22: X=0.81160000 Y=0.52540000 Z=0.86691000 -22: X=0.18840000 Y=0.52540000 Z=0.63309000 -22: X=0.81160000 Y=0.47460000 Z=0.13309000 O NPT= 781 R0=.000100000 RMT= 1.31 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 -23: X=0.10580000 Y=0.22160000 Z=0.34951000 MULT= 4 ISPLIT= 8 -23: X=0.89420000 Y=0.77840000 Z=0.84951000 -23: X=0.10580000 Y=0.77840000 Z=0.65049000 -23: X=0.89420000 Y=0.22160000 Z=0.15049000 O NPT= 781 R0=.000100000 RMT= 1.31 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 -24: X=0.16380000 Y=0.03160000 Z=0.67513000 MULT= 4 ISPLIT= 8 -24: X=0.83620000 Y=0.96840000 Z=0.17513000 -24: X=0.16380000 Y=0.96840000 Z=0.32487000 -24: X=0.83620000 Y=0.03160000 Z=0.82487000 O NPT= 781 R0=.000100000 RMT= 1.31 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 -25: X=0.29570000 Y=0.10750000 Z=0.79701000 MULT= 4 ISPLIT= 8 -25: X=0.70430000 Y=0.89250000 Z=0.29701000 -25: X=0.29570000 Y=0.89250000 Z=0.20299000 -25: X=0.70430000 Y=0.10750000 Z=0.70299000 O NPT= 781 R0=.000100000 RMT= 1.31 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000