P LATTICE,NONEQUIV.ATOMS 10 19 P212121 MODE OF CALC=RELA unit=bohr 11.777529 13.737364 27.818847 90.000000 90.000000 90.000000 ATOM -1: X=0.40934000 Y=0.39974000 Z=0.45856000 MULT= 4 ISPLIT= 8 -1: X=0.09066000 Y=0.60026000 Z=0.95856000 -1: X=0.90934000 Y=0.10026000 Z=0.54144000 -1: X=0.59066000 Y=0.89974000 Z=0.04144000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.54006000 Y=0.38595000 Z=0.15584000 MULT= 4 ISPLIT= 8 -2: X=0.95994000 Y=0.61405000 Z=0.65584000 -2: X=0.04006000 Y=0.11405000 Z=0.84416000 -2: X=0.45994000 Y=0.88595000 Z=0.34416000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.04100000 Y=0.63100000 Z=0.17180000 MULT= 4 ISPLIT= 8 -3: X=0.45900000 Y=0.36900000 Z=0.67180000 -3: X=0.54100000 Y=0.86900000 Z=0.82820000 -3: X=0.95900000 Y=0.13100000 Z=0.32820000 C NPT= 781 R0=.000100000 RMT= 1.10 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00100000 Y=0.12400000 Z=0.23140000 MULT= 4 ISPLIT= 8 -4: X=0.49900000 Y=0.87600000 Z=0.73140000 -4: X=0.50100000 Y=0.37600000 Z=0.76860000 -4: X=0.99900000 Y=0.62400000 Z=0.26860000 C NPT= 781 R0=.000100000 RMT= 1.10 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03600000 Y=0.12000000 Z=0.15190000 MULT= 4 ISPLIT= 8 -5: X=0.46400000 Y=0.88000000 Z=0.65190000 -5: X=0.53600000 Y=0.38000000 Z=0.84810000 -5: X=0.96400000 Y=0.62000000 Z=0.34810000 C NPT= 781 R0=.000100000 RMT= 1.10 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.09640000 Y=0.10400000 Z=0.05380000 MULT= 4 ISPLIT= 8 -6: X=0.40360000 Y=0.89600000 Z=0.55380000 -6: X=0.59640000 Y=0.39600000 Z=0.94620000 -6: X=0.90360000 Y=0.60400000 Z=0.44620000 C NPT= 781 R0=.000100000 RMT= 1.10 Z: 6.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.12400000 Y=0.11200000 Z=0.37790000 MULT= 4 ISPLIT= 8 -7: X=0.37600000 Y=0.88800000 Z=0.87790000 -7: X=0.62400000 Y=0.38800000 Z=0.62210000 -7: X=0.87600000 Y=0.61200000 Z=0.12210000 O NPT= 781 R0=.000100000 RMT= 1.21 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=0.22600000 Y=0.65300000 Z=0.14480000 MULT= 4 ISPLIT= 8 -8: X=0.27400000 Y=0.34700000 Z=0.64480000 -8: X=0.72600000 Y=0.84700000 Z=0.85520000 -8: X=0.77400000 Y=0.15300000 Z=0.35520000 O NPT= 781 R0=.000100000 RMT= 1.21 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=0.21400000 Y=0.23300000 Z=0.02490000 MULT= 4 ISPLIT= 8 -9: X=0.28600000 Y=0.76700000 Z=0.52490000 -9: X=0.71400000 Y=0.26700000 Z=0.97510000 -9: X=0.78600000 Y=0.73300000 Z=0.47510000 O NPT= 781 R0=.000100000 RMT= 1.21 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=0.48090000 Y=0.02540000 Z=0.50910000 MULT= 4 ISPLIT= 8 -10: X=0.01910000 Y=0.97460000 Z=0.00910000 -10: X=0.98090000 Y=0.47460000 Z=0.49090000 -10: X=0.51910000 Y=0.52540000 Z=0.99090000 O NPT= 781 R0=.000100000 RMT= 1.21 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000