P LATTICE,NONEQUIV.ATOMS 22 4 P21 MODE OF CALC=RELA unit=bohr 28.240067 21.283985 10.768226 90.000000 90.000000 99.810000 ATOM -1: X=0.70520000 Y=0.09130000 Z=0.25650000 MULT= 2 ISPLIT= 8 -1: X=0.29480000 Y=0.90870000 Z=0.75650000 Bi NPT= 781 R0=.000005000 RMT= 2.14 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=0.45970000 Y=0.07530000 Z=0.25460000 MULT= 2 ISPLIT= 8 -2: X=0.54030000 Y=0.92470000 Z=0.75460000 Bi NPT= 781 R0=.000005000 RMT= 2.14 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=0.36370000 Y=0.72990000 Z=0.26660000 MULT= 2 ISPLIT= 8 -3: X=0.63630000 Y=0.27010000 Z=0.76660000 Bi NPT= 781 R0=.000005000 RMT= 2.14 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=0.78610000 Y=0.42770000 Z=0.33010000 MULT= 2 ISPLIT= 8 -4: X=0.21390000 Y=0.57230000 Z=0.83010000 Bi NPT= 781 R0=.000005000 RMT= 2.14 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=0.04590000 Y=0.40950000 Z=0.35840000 MULT= 2 ISPLIT= 8 -5: X=0.95410000 Y=0.59050000 Z=0.85840000 Bi NPT= 781 R0=.000005000 RMT= 2.14 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=0.11250000 Y=0.73110000 Z=0.29690000 MULT= 2 ISPLIT= 8 -6: X=0.88750000 Y=0.26890000 Z=0.79690000 Bi NPT= 781 R0=.000005000 RMT= 2.14 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=0.29850000 Y=0.37310000 Z=0.25210000 MULT= 2 ISPLIT= 8 -7: X=0.70150000 Y=0.62690000 Z=0.75210000 Bi NPT= 781 R0=.000005000 RMT= 2.14 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=0.14700000 Y=0.22500000 Z=0.75540000 MULT= 2 ISPLIT= 8 -8: X=0.85300000 Y=0.77500000 Z=0.25540000 Bi NPT= 781 R0=.000005000 RMT= 2.14 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=0.95630000 Y=0.11950000 Z=0.23940000 MULT= 2 ISPLIT= 8 -9: X=0.04370000 Y=0.88050000 Z=0.73940000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.22130000 Y=0.05350000 Z=0.25210000 MULT= 2 ISPLIT= 8 -10: X=0.77870000 Y=0.94650000 Z=0.75210000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.38520000 Y=0.22460000 Z=0.75040000 MULT= 2 ISPLIT= 8 -11: X=0.61480000 Y=0.77540000 Z=0.25040000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.55900000 Y=0.40000000 Z=0.23070000 MULT= 2 ISPLIT= 8 -12: X=0.44100000 Y=0.60000000 Z=0.73070000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.25900000 Y=0.75400000 Z=0.00100000 MULT= 2 ISPLIT= 8 -13: X=0.74100000 Y=0.24600000 Z=0.50100000 O NPT= 781 R0=.000100000 RMT= 1.75 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=0.73900000 Y=0.24600000 Z=0.01900000 MULT= 2 ISPLIT= 8 -14: X=0.26100000 Y=0.75400000 Z=0.51900000 O NPT= 781 R0=.000100000 RMT= 1.75 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=0.58400000 Y=0.07700000 Z=0.49700000 MULT= 2 ISPLIT= 8 -15: X=0.41600000 Y=0.92300000 Z=0.99700000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -16: X=0.58100000 Y=0.07300000 Z=0.01000000 MULT= 2 ISPLIT= 8 -16: X=0.41900000 Y=0.92700000 Z=0.51000000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -17: X=0.08600000 Y=0.57900000 Z=0.53600000 MULT= 2 ISPLIT= 8 -17: X=0.91400000 Y=0.42100000 Z=0.03600000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -18: X=0.09200000 Y=0.58200000 Z=0.03300000 MULT= 2 ISPLIT= 8 -18: X=0.90800000 Y=0.41800000 Z=0.53300000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -19: X=0.28100000 Y=0.55400000 Z=0.20500000 MULT= 2 ISPLIT= 8 -19: X=0.71900000 Y=0.44600000 Z=0.70500000 O NPT= 781 R0=.000100000 RMT= 1.75 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 -20: X=0.19100000 Y=0.35800000 Z=0.49400000 MULT= 2 ISPLIT= 8 -20: X=0.80900000 Y=0.64200000 Z=0.99400000 O NPT= 781 R0=.000100000 RMT= 1.75 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=0.19200000 Y=0.35700000 Z=0.00200000 MULT= 2 ISPLIT= 8 -21: X=0.80800000 Y=0.64300000 Z=0.50200000 O NPT= 781 R0=.000100000 RMT= 1.75 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=0.03800000 Y=0.31700000 Z=0.72100000 MULT= 2 ISPLIT= 8 -22: X=0.96200000 Y=0.68300000 Z=0.22100000 O NPT= 781 R0=.000100000 RMT= 1.75 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000