Ms. 7965. On the correct calculation of amphibole/melt and amphibole/clinopyroxene DTi and their use in petrogenetic studies. Roberta Oberti, Riccardo Vannucci, Alberto Zanetti, Massimo Tiepolo, and Richard C. Brumm

Table 3. Final atomic coordinates and anisotropic displacement-parameters

SAMPLE 1

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10708 .08782 .21726 .0021 .0009 .0071 -.0001 .0009 -.0001

O 2 .11924 .17301 .73050 .0020 .0007 .0086 .0001 .0007 .0004

O 3 .10801 .00000 .71381 .0020 .0010 .0111 .0000 .0009 .0000

O 4 .36788 .24991 .78633 .0040 .0007 .0107 -.0004 .0014 .0005

O 5 .35003 .13995 .10990 .0024 .0011 .0106 .0000 .0008 .0013

O 6 .34473 .11608 .60886 .0026 .0013 .0117 .0003 .0010 -.0013

O 7 .34069 .00000 .27728 .0033 .0009 .0179 .0000 .0015 .0000

T 1 .28174 .08544 .30209 .0015 .0004 .0054 -.0001 .0006 -.0001

T 2 .29147 .17257 .81084 .0015 .0005 .0048 -.0001 .0005 .0002

M 1 .00000 .08696 .50000 .0024 .0011 .0059 .0000 .0016 .0000

M 2 .00000 .17751 .00000 .0018 .0005 .0057 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0022 .0003 .0051 .0000 .0002 .0000

M 4 .00000 .27960 .50000 .0026 .0005 .0084 .0000 .0031 .0000

A .00000 .50000 .00000 .0154 .0015 .0312 .0000 .0214 .0000

AM .04691 .50000 .10192 .0166 .0017 .0361 .0000 .0177 .0000

A2 .00000 .47138 .00000 .0077 .0014 .0414 .0000 .0154 .0000

H .18906 .00000 .76299 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .26270 .50000 1.6965 .0000 .0000 .0000 .0000 .0000

SAMPLE 2

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10687 .08869 .21674 .0019 .0011 .0095 -.0003 .0006 -.0001

O 2 .11912 .17327 .73099 .0023 .0008 .0093 .0001 .0004 .0005

O 3 .10844 .00000 .71159 .0024 .0013 .0111 .0000 .0005 .0000

O 4 .36749 .25016 .78758 .0040 .0007 .0118 -.0003 .0018 .0003

O 5 .35022 .13943 .10833 .0025 .0010 .0100 .0000 .0009 .0010

O 6 .34489 .11727 .60653 .0027 .0012 .0125 .0002 .0010 -.0014

O 7 .33947 .00000 .28155 .0036 .0009 .0184 .0000 .0018 .0000

T 1 .28183 .08569 .30211 .0015 .0004 .0057 -.0002 .0004 -.0001

T 2 .29141 .17270 .81088 .0016 .0005 .0053 -.0001 .0006 .0001

M 1 .00000 .08636 .50000 .0024 .0012 .0060 .0000 .0016 .0000

M 2 .00000 .17799 .00000 .0017 .0004 .0062 .0000 .0008 .0000

M 3 .00000 .00000 .00000 .0024 .0004 .0055 .0000 .0004 .0000

M 4 .00000 .27898 .50000 .0030 .0006 .0097 .0000 .0031 .0000

A .00000 .50000 .00000 .0101 .0011 .0448 .0000 .0205 .0000

AM .05191 .50000 .09947 .0126 .0017 .0389 .0000 .0155 .0000

A2 .00000 .47320 .00000 .0089 .0017 .0490 .0000 .0154 .0000

H .19476 .00000 .76271 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25883 .50000 1.5183 .0000 .0000 .0000 .0000 .0000

SAMPLE 3

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10668 .08854 .21645 .0018 .0010 .0078 -.0003 .0005 -.0003

O 2 .11938 .17320 .73225 .0020 .0007 .0099 .0001 .0007 .0005

O 3 .10816 .00000 .71216 .0027 .0010 .0134 .0000 .0010 .0000

O 4 .36794 .25004 .78770 .0039 .0008 .0105 -.0004 .0018 .0004

O 5 .35059 .13968 .10886 .0023 .0011 .0097 .0000 .0006 .0015

O 6 .34497 .11659 .60822 .0023 .0012 .0106 .0003 .0006 -.0012

O 7 .33991 .00000 .27811 .0034 .0009 .0185 .0000 .0015 .0000

T 1 .28183 .08560 .30176 .0015 .0004 .0052 -.0001 .0008 -.0001

T 2 .29160 .17263 .81118 .0015 .0004 .0053 -.0001 .0006 .0002

M 1 .00000 .08701 .50000 .0023 .0011 .0060 .0000 .0015 .0000

M 2 .00000 .17797 .00000 .0016 .0004 .0053 .0000 .0007 .0000

M 3 .00000 .00000 .00000 .0023 .0003 .0048 .0000 .0001 .0000

M 4 .00000 .27964 .50000 .0025 .0005 .0085 .0000 .0031 .0000

A .00000 .50000 .00000 .0112 .0007 .0546 .0000 .0218 .0000

AM .05745 .50000 .10702 .0087 .0008 .0322 .0000 .0109 .0000

A2 .00000 .47313 .00000 .0134 .0009 .0681 .0000 .0271 .0000

H .18953 .00000 .76031 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .26301 .50000 1.5581 .0000 .0000 .0000 .0000 .0000


SAMPLE 4

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10725 .08809 .21688 .0019 .0010 .0082 -.0002 .0008 -.0001

O 2 .11931 .17291 .73103 .0020 .0008 .0093 .0000 .0009 .0003

O 3 .10846 .00000 .71251 .0023 .0010 .0116 .0000 .0011 .0000

O 4 .36779 .24994 .78632 .0039 .0007 .0113 -.0004 .0014 .0005

O 5 .35049 .13988 .10922 .0023 .0011 .0110 .0000 .0008 .0013

O 6 .34497 .11614 .60771 .0027 .0013 .0127 .0002 .0011 -.0015

O 7 .34124 .00000 .27543 .0031 .0009 .0165 .0000 .0017 .0000

T 1 .28228 .08544 .30173 .0015 .0004 .0053 -.0001 .0004 -.0001

T 2 .29176 .17251 .81053 .0015 .0005 .0057 -.0001 .0008 .0001

M 1 .00000 .08694 .50000 .0023 .0011 .0062 .0000 .0018 .0000

M 2 .00000 .17793 .00000 .0018 .0005 .0062 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0023 .0004 .0059 .0000 .0003 .0000

M 4 .00000 .27935 .50000 .0029 .0006 .0097 .0000 .0033 .0000

A .00000 .50000 .00000 .0203 .0010 .0529 .0000 .0304 .0000

AM .05291 .50000 .11146 .0120 .0016 .0301 .0000 .0144 .0000

A2 .00000 .47208 .00000 .0081 .0012 .0468 .0000 .0171 .0000

H .19227 .00000 .76236 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .26163 .50000 1.2726 .0000 .0000 .0000 .0000 .0000

SAMPLE 5

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10756 .08769 .21629 .0025 .0009 .0089 -.0001 .0017 .0001

O 2 .11961 .17287 .73048 .0016 .0009 .0099 -.0001 .0006 .0005

O 3 .10908 .00000 .71249 .0021 .0010 .0127 .0000 .0003 .0000

O 4 .36794 .25011 .78365 .0042 .0008 .0098 -.0005 .0004 .0006

O 5 .35154 .14012 .10885 .0029 .0011 .0122 .0000 .0014 .0015

O 6 .34593 .11587 .60694 .0026 .0014 .0111 .0003 .0009 -.0016

O 7 .34293 .00000 .27231 .0030 .0011 .0185 .0000 .0038 .0000

T 1 .28356 .08535 .30044 .0014 .0004 .0052 -.0001 .0005 -.0002

T 2 .29250 .17227 .80958 .0015 .0005 .0053 -.0001 .0007 .0002

M 1 .00000 .08641 .50000 .0024 .0012 .0056 .0000 .0022 .0000

M 2 .00000 .17782 .00000 .0018 .0005 .0047 .0000 .0009 .0000

M 3 .00000 .00000 .00000 .0019 .0004 .0062 .0000 -.0001 .0000

M 4 .00000 .27844 .50000 .0029 .0007 .0090 .0000 .0038 .0000

A .00000 .50000 .00000 .0296 .0013 .0792 .0000 .0449 .0000

AM .06031 .50000 .12244 .0056 .0027 .0151 .0000 .0055 .0000

A2 .00000 .47223 .00000 .0067 .0013 .0393 .0000 .0148 .0000

H .18755 .00000 .76700 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25955 .50000 1.6837 .0000 .0000 .0000 .0000 .0000

SAMPLE 6

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10617 .08922 .21595 .0022 .0012 .0100 -.0003 .0009 -.0003

O 2 .11972 .17393 .73130 .0021 .0009 .0117 .0000 .0005 .0005

O 3 .10834 .00000 .71176 .0025 .0013 .0130 .0000 .0008 .0000

O 4 .36821 .24976 .78791 .0043 .0008 .0127 -.0003 .0018 .0004

O 5 .34998 .13919 .10798 .0025 .0012 .0116 .0001 .0008 .0013

O 6 .34436 .11723 .60696 .0028 .0014 .0123 .0002 .0011 -.0012

O 7 .33837 .00000 .28153 .0037 .0010 .0194 .0000 .0014 .0000

T 1 .28114 .08571 .30215 .0017 .0005 .0061 -.0001 .0004 -.0001

T 2 .29150 .17263 .81119 .0017 .0006 .0062 -.0001 .0006 .0002

M 1 .00000 .08753 .50000 .0030 .0013 .0083 .0000 .0017 .0000

M 2 .00000 .17832 .00000 .0019 .0005 .0069 .0000 .0009 .0000

M 3 .00000 .00000 .00000 .0023 .0005 .0063 .0000 .0001 .0000

M 4 .00000 .27902 .50000 .0029 .0007 .0101 .0000 .0030 .0000

A .00000 .50000 .00000 .0116 .0031 .0302 .0000 .0160 .0000

AM .04354 .50000 .08824 .0161 .0015 .0474 .0000 .0231 .0000

A2 .00000 .47101 .00000 .0081 .0031 .0619 .0000 .0214 .0000

H .18857 .00000 .75610 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25756 .50000 1.1765 .0000 .0000 .0000 .0000 .0000

SAMPLE 7

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10721 .08694 .21866 .0019 .0007 .0079 -.0002 .0006 -.0001

O 2 .11911 .17231 .72949 .0017 .0008 .0079 -.0001 .0008 .0002

O 3 .10767 .00000 .71436 .0021 .0008 .0112 .0000 .0013 .0000

O 4 .36662 .24995 .78654 .0034 .0007 .0112 -.0004 .0016 .0003

O 5 .34949 .13969 .11029 .0021 .0011 .0096 .0000 .0003 .0012

O 6 .34483 .11572 .60960 .0024 .0011 .0125 .0001 .0016 -.0015

O 7 .34104 .00000 .27706 .0032 .0009 .0165 .0000 .0015 .0000

T 1 .28137 .08530 .30263 .0015 .0004 .0049 -.0001 .0004 -.0001

T 2 .29070 .17274 .81107 .0014 .0005 .0050 -.0001 .0007 .0001

M 1 .00000 .08664 .50000 .0020 .0011 .0054 .0000 .0014 .0000

M 2 .00000 .17702 .00000 .0018 .0005 .0058 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0022 .0004 .0056 .0000 .0002 .0000

M 4 .00000 .27873 .50000 .0027 .0006 .0083 .0000 .0028 .0000

A .00000 .50000 .00000 .0048 .0024 .0220 .0000 .0091 .0000

AM .04732 .50000 .09659 .0071 .0021 .0215 .0000 .0082 .0000

A2 .00000 .46954 .00000 .0068 .0011 .0348 .0000 .0083 .0000

H .21780 .00000 .77457 .5757 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25434 .50000 .9489 .0000 .0000 .0000 .0000 .0000

SAMPLE 8

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10689 .08862 .21697 .0022 .0010 .0082 -.0002 .0009 -.0002

O 2 .11962 .17324 .73142 .0018 .0008 .0097 .0001 .0003 .0005

O 3 .10880 .00000 .71210 .0022 .0011 .0119 .0000 .0004 .0000

O 4 .36755 .25002 .78775 .0040 .0007 .0102 -.0003 .0015 .0003

O 5 .35031 .13919 .10787 .0023 .0011 .0106 -.0001 .0006 .0012

O 6 .34491 .11703 .60693 .0026 .0012 .0113 .0002 .0009 -.0013

O 7 .34012 .00000 .27921 .0034 .0009 .0171 .0000 .0010 .0000

T 1 .28177 .08558 .30185 .0014 .0004 .0055 -.0001 .0003 -.0001

T 2 .29146 .17254 .81068 .0015 .0005 .0054 -.0001 .0005 .0001

M 1 .00000 .08687 .50000 .0022 .0011 .0061 .0000 .0013 .0000

M 2 .00000 .17816 .00000 .0017 .0004 .0058 .0000 .0007 .0000

M 3 .00000 .00000 .00000 .0023 .0004 .0054 .0000 .0001 .0000

M 4 .00000 .27929 .50000 .0029 .0006 .0099 .0000 .0031 .0000

A .00000 .50000 .00000 .0095 .0005 .0391 .0000 .0192 .0000

AM .05351 .50000 .10405 .0131 .0015 .0360 .0000 .0141 .0000

A2 .00000 .47348 .00000 .0118 .0019 .0594 .0000 .0204 .0000

H .20647 .00000 .75928 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .26032 .50000 1.1776 .0000 .0000 .0000 .0000 .0000

SAMPLE 9

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10666 .08844 .21720 .0020 .0009 .0094 -.0002 .0010 -.0002

O 2 .11876 .17293 .73091 .0019 .0008 .0094 .0000 .0003 .0005

O 3 .10793 .00000 .71244 .0021 .0011 .0121 .0000 .0003 .0000

O 4 .36719 .25015 .78815 .0040 .0007 .0112 -.0003 .0015 .0002

O 5 .35037 .13923 .10890 .0022 .0011 .0116 .0000 .0007 .0012

O 6 .34473 .11706 .60763 .0025 .0012 .0125 .0001 .0013 -.0014

O 7 .34001 .00000 .28010 .0035 .0009 .0174 .0000 .0012 .0000

T 1 .28161 .08563 .30244 .0015 .0004 .0053 -.0001 .0003 -.0001

T 2 .29112 .17256 .81135 .0014 .0005 .0052 -.0001 .0004 .0001

M 1 .00000 .08668 .50000 .0022 .0011 .0059 .0000 .0013 .0000

M 2 .00000 .17808 .00000 .0018 .0005 .0064 .0000 .0008 .0000

M 3 .00000 .00000 .00000 .0025 .0004 .0064 .0000 .0000 .0000

M 4 .00000 .27879 .50000 .0028 .0007 .0098 .0000 .0029 .0000

A .00000 .50000 .00000 .0185 .0020 .0456 .0000 .0285 .0000

AM .04721 .50000 .10194 .0152 .0013 .0369 .0000 .0171 .0000

A2 .00000 .47344 .00000 .0150 .0022 .0707 .0000 .0270 .0000

H .14814 .00000 .45519 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25509 .50000 .8573 .0000 .0000 .0000 .0000 .0000

SAMPLE 10

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10707 .08827 .21662 .0020 .0010 .0079 -.0001 .0006 -.0001

O 2 .11946 .17302 .73086 .0021 .0007 .0087 .0001 .0003 .0006

O 3 .10819 .00000 .71252 .0020 .0011 .0134 .0000 .0011 .0000

O 4 .36752 .24969 .78788 .0040 .0007 .0105 -.0003 .0016 .0005

O 5 .35005 .13930 .10825 .0024 .0011 .0093 -.0001 .0005 .0013

O 6 .34471 .11667 .60706 .0024 .0012 .0117 .0002 .0010 -.0012

O 7 .34018 .00000 .27808 .0030 .0009 .0164 .0000 .0006 .0000

T 1 .28158 .08550 .30178 .0015 .0004 .0052 -.0001 .0006 -.0001

T 2 .29123 .17251 .81041 .0015 .0004 .0050 -.0001 .0006 .0001

M 1 .00000 .08707 .50000 .0024 .0010 .0058 .0000 .0017 .0000

M 2 .00000 .17802 .00000 .0017 .0005 .0064 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0022 .0003 .0054 .0000 .0001 .0000

M 4 .00000 .27856 .50000 .0029 .0007 .0097 .0000 .0032 .0000

A .00000 .50000 .00000 .0109 .0020 .0524 .0000 .0234 .0000

AM .05402 .50000 .10389 .0103 .0008 .0291 .0000 .0111 .0000

A2 .00000 .47186 .00000 .0137 .0022 .0593 .0000 .0224 .0000

H .18507 .00000 .75975 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25700 .50000 1.4282 .0000 .0000 .0000 .0000 .0000

SAMPLE 11

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10702 .08822 .21762 .0021 .0010 .0081 -.0002 .0004 -.0002

O 2 .11917 .17288 .73038 .0019 .0008 .0093 .0000 .0005 .0003

O 3 .10848 .00000 .71242 .0026 .0011 .0109 .0000 .0008 .0000

O 4 .36725 .25006 .78720 .0040 .0007 .0117 -.0003 .0017 .0003

O 5 .35022 .13930 .10769 .0022 .0011 .0106 .0000 .0005 .0013

O 6 .34514 .11699 .60686 .0026 .0012 .0114 .0002 .0012 -.0012

O 7 .34044 .00000 .28001 .0033 .0009 .0186 .0000 .0015 .0000

T 1 .28202 .08556 .30204 .0016 .0004 .0055 -.0001 .0004 -.0001

T 2 .29136 .17257 .81061 .0016 .0005 .0052 -.0001 .0006 .0001

M 1 .00000 .08611 .50000 .0023 .0013 .0057 .0000 .0015 .0000

M 2 .00000 .17794 .00000 .0018 .0005 .0060 .0000 .0008 .0000

M 3 .00000 .00000 .00000 .0023 .0004 .0054 .0000 .0001 .0000

M 4 .00000 .27858 .50000 .0029 .0007 .0096 .0000 .0030 .0000

A .00000 .50000 .00000 .0233 .0011 .0495 .0000 .0339 .0000

AM .04893 .50000 .10564 .0148 .0013 .0313 .0000 .0175 .0000

A2 .00000 .47307 .00000 .0117 .0018 .0649 .0000 .0233 .0000

H -.79732 .00000 2.04358 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25697 .50000 1.2224 .0000 .0000 .0000 .0000 .0000

SAMPLE 12

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10656 .08920 .21610 .0024 .0010 .0084 -.0002 .0010 -.0002

O 2 .11960 .17386 .73234 .0019 .0008 .0108 .0001 .0008 .0006

O 3 .10832 .00000 .71187 .0023 .0010 .0129 .0000 .0008 .0000

O 4 .36807 .25002 .78748 .0042 .0007 .0119 -.0003 .0016 .0004

O 5 .35039 .13935 .10800 .0026 .0011 .0102 .0000 .0012 .0014

O 6 .34431 .11663 .60752 .0028 .0013 .0129 .0002 .0011 -.0013

O 7 .33955 .00000 .27843 .0032 .0009 .0182 .0000 .0015 .0000

T 1 .28146 .08569 .30172 .0016 .0004 .0057 -.0001 .0006 -.0001

T 2 .29166 .17262 .81122 .0016 .0005 .0056 -.0001 .0006 .0001

M 1 .00000 .08744 .50000 .0023 .0011 .0054 .0000 .0014 .0000

M 2 .00000 .17822 .00000 .0019 .0005 .0069 .0000 .0011 .0000

M 3 .00000 .00000 .00000 .0022 .0004 .0060 .0000 .0003 .0000

M 4 .00000 .27873 .50000 .0031 .0009 .0100 .0000 .0034 .0000

A .00000 .50000 .00000 .0154 .0020 .0391 .0000 .0229 .0000

AM .04892 .50000 .10030 .0155 .0019 .0440 .0000 .0198 .0000

A2 .00000 .47165 .00000 .0067 .0025 .0465 .0000 .0148 .0000

H .19030 .00000 .76353 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25674 .50000 1.3619 .0000 .0000 .0000 .0000 .0000

SAMPLE 13

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10686 .08881 .21668 .0020 .0011 .0090 -.0003 .0011 .0001

O 2 .11980 .17365 .73258 .0022 .0008 .0104 .0000 .0007 .0005

O 3 .10872 .00000 .71231 .0021 .0011 .0105 .0000 -.0002 .0000

O 4 .36809 .24993 .78650 .0042 .0007 .0102 -.0003 .0019 .0005

O 5 .35042 .13965 .10915 .0022 .0011 .0097 .0000 .0007 .0013

O 6 .34421 .11652 .60824 .0024 .0013 .0125 .0001 .0011 -.0013

O 7 .33924 .00000 .27913 .0037 .0009 .0175 .0000 .0021 .0000

T 1 .28131 .08563 .30234 .0015 .0004 .0053 -.0001 .0005 -.0001

T 2 .29146 .17262 .81103 .0016 .0005 .0056 -.0001 .0008 .0000

M 1 .00000 .08738 .50000 .0022 .0010 .0046 .0000 .0015 .0000

M 2 .00000 .17800 .00000 .0018 .0005 .0071 .0000 .0012 .0000

M 3 .00000 .00000 .00000 .0023 .0004 .0056 .0000 .0003 .0000

M 4 .00000 .27824 .50000 .0029 .0009 .0097 .0000 .0031 .0000

A .00000 .50000 .00000 .0266 .0011 .0502 .0000 .0363 .0000

AM .04505 .50000 .10565 .0200 .0019 .0468 .0000 .0238 .0000

A2 .00000 .47198 .00000 .0081 .0022 .0402 .0000 .0142 .0000

H .18517 .00000 .77373 .0032 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25144 .50000 .9642 .0000 .0000 .0000 .0000 .0000

SAMPLE 14

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10687 .08854 .21707 .0021 .0010 .0090 -.0003 .0009 -.0003

O 2 .11981 .17327 .73009 .0019 .0008 .0106 .0001 .0007 .0004

O 3 .10816 .00000 .71238 .0026 .0011 .0130 .0000 .0007 .0000

O 4 .36690 .24944 .78786 .0040 .0007 .0107 -.0003 .0021 .0001

O 5 .34931 .13872 .10742 .0023 .0010 .0108 .0000 .0011 .0013

O 6 .34475 .11704 .60669 .0026 .0011 .0125 .0002 .0014 -.0012

O 7 .33937 .00000 .28157 .0034 .0008 .0178 .0000 .0014 .0000

T 1 .28114 .08547 .30202 .0016 .0004 .0055 -.0001 .0007 -.0001

T 2 .29095 .17237 .81012 .0016 .0005 .0054 -.0001 .0007 .0001

M 1 .00000 .08724 .50000 .0024 .0010 .0060 .0000 .0016 .0000

M 2 .00000 .17833 .00000 .0018 .0005 .0062 .0000 .0012 .0000

M 3 .00000 .00000 .00000 .0023 .0003 .0058 .0000 .0004 .0000

M 4 .00000 .27896 .50000 .0030 .0006 .0099 .0000 .0033 .0000

A .00000 .50000 .00000 .0179 .0027 .0614 .0000 .0303 .0000

AM .04644 .50000 .09553 .0144 .0015 .0384 .0000 .0187 .0000

A2 .00000 .46667 .00000 .0060 .0005 .0454 .0000 .0119 .0000

H .19431 .00000 .79745 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25860 .50000 1.1868 .0000 .0000 .0000 .0000 .0000

SAMPLE 15

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10709 .08832 .21710 .0019 .0010 .0086 -.0002 .0009 -.0001

O 2 .11949 .17289 .73021 .0021 .0008 .0096 .0000 .0006 .0004

O 3 .10840 .00000 .71185 .0022 .0011 .0125 .0000 .0007 .0000

O 4 .36697 .24995 .78800 .0039 .0007 .0113 -.0004 .0022 .0002

O 5 .34990 .13886 .10732 .0023 .0011 .0104 .0001 .0007 .0013

O 6 .34515 .11732 .60605 .0024 .0011 .0118 .0002 .0008 -.0013

O 7 .33996 .00000 .28132 .0035 .0009 .0172 .0000 .0015 .0000

T 1 .28171 .08554 .30191 .0014 .0004 .0052 -.0001 .0004 -.0001

T 2 .29120 .17249 .81011 .0016 .0005 .0053 -.0001 .0007 .0001

M 1 .00000 .08636 .50000 .0024 .0012 .0062 .0000 .0017 .0000

M 2 .00000 .17807 .00000 .0018 .0005 .0065 .0000 .0009 .0000

M 3 .00000 .00000 .00000 .0023 .0004 .0055 .0000 .0001 .0000

M 4 .00000 .27873 .50000 .0029 .0007 .0096 .0000 .0031 .0000

A .00000 .50000 .00000 .0170 .0006 .0620 .0000 .0316 .0000

AM .05435 .50000 .10581 .0140 .0011 .0387 .0000 .0169 .0000

A2 .00000 .47483 .00000 .0162 .0015 .0735 .0000 .0292 .0000

H .19702 .00000 .76330 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25899 .50000 1.4853 .0000 .0000 .0000 .0000 .0000

SAMPLE 16

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10731 .08762 .21791 .0018 .0008 .0087 -.0001 .0009 -.0003

O 2 .11880 .17228 .73048 .0020 .0007 .0081 .0000 .0006 .0002

O 3 .10772 .00000 .71366 .0022 .0010 .0101 .0000 .0011 .0000

O 4 .36646 .25006 .78859 .0038 .0007 .0083 -.0004 .0010 .0001

O 5 .35002 .13943 .10895 .0023 .0011 .0122 .0000 .0013 .0015

O 6 .34519 .11651 .60970 .0026 .0011 .0124 .0001 .0008 -.0015

O 7 .34053 .00000 .27894 .0029 .0009 .0200 .0000 .0023 .0000

T 1 .28171 .08540 .30318 .0013 .0004 .0051 -.0001 .0004 -.0001

T 2 .29059 .17257 .81130 .0015 .0004 .0058 -.0001 .0008 .0001

M 1 .00000 .08615 .50000 .0022 .0012 .0073 .0000 .0019 .0000

M 2 .00000 .17764 .00000 .0015 .0004 .0052 .0000 .0009 .0000

M 3 .00000 .00000 .00000 .0026 .0004 .0058 .0000 .0003 .0000

M 4 .00000 .27938 .50000 .0027 .0005 .0095 .0000 .0032 .0000

A .00000 .50000 .00000 .0135 .0005 .0703 .0000 .0291 .0000

AM .05018 .50000 .09409 .0127 .0014 .0477 .0000 .0177 .0000

A2 .00000 .47293 .00000 .0115 .0014 .0465 .0000 .0188 .0000

H .21087 .00000 .91256 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .26147 .50000 .9043 .0000 .0000 .0000 .0000 .0000

SAMPLE 17

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10701 .08711 .21878 .0023 .0008 .0068 -.0001 .0008 -.0002

O 2 .11813 .17201 .73074 .0020 .0007 .0080 .0000 .0005 .0002

O 3 .10721 .00000 .71450 .0019 .0009 .0111 .0000 .0002 .0000

O 4 .36603 .25044 .78816 .0037 .0007 .0092 -.0002 .0017 .0002

O 5 .34991 .13977 .11237 .0026 .0011 .0103 .0000 .0008 .0012

O 6 .34493 .11601 .61101 .0027 .0011 .0116 .0001 .0010 -.0013

O 7 .34066 .00000 .27862 .0032 .0008 .0173 .0000 .0014 .0000

T 1 .28147 .08538 .30404 .0016 .0004 .0052 -.0001 .0005 -.0001

T 2 .29037 .17270 .81256 .0014 .0004 .0049 -.0001 .0005 .0001

M 1 .00000 .08631 .50000 .0024 .0012 .0057 .0000 .0016 .0000

M 2 .00000 .17744 .00000 .0018 .0005 .0056 .0000 .0009 .0000

M 3 .00000 .00000 .00000 .0025 .0004 .0069 .0000 .0001 .0000

M 4 .00000 .27931 .50000 .0030 .0006 .0090 .0000 .0028 .0000

A .00000 .50000 .00000 .0079 .0022 .0262 .0000 .0120 .0000

AM .04618 .50000 .09495 .0092 .0019 .0259 .0000 .0111 .0000

A2 .00000 .46915 .00000 .0079 .0012 .0411 .0000 .0121 .0000

H .19220 .00000 .79000 .5500 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25436 .50000 1.3263 .0000 .0000 .0000 .0000 .0000

SAMPLE 18

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10687 .08686 .21900 .0017 .0007 .0074 -.0002 .0007 -.0001

O 2 .11809 .17208 .73087 .0018 .0007 .0078 .0000 .0010 .0002

O 3 .10702 .00000 .71606 .0019 .0007 .0101 .0000 .0010 .0000

O 4 .36601 .25041 .78847 .0033 .0007 .0092 -.0002 .0021 .0000

O 5 .34956 .14012 .11485 .0023 .0010 .0103 .0000 .0010 .0011

O 6 .34451 .11543 .61274 .0021 .0011 .0116 .0001 .0008 -.0013

O 7 .34026 .00000 .27738 .0028 .0008 .0171 .0000 .0014 .0000

T 1 .28091 .08533 .30487 .0013 .0004 .0054 -.0001 .0006 -.0001

T 2 .29005 .17273 .81334 .0012 .0004 .0047 -.0001 .0006 .0000

M 1 .00000 .08684 .50000 .0022 .0010 .0062 .0000 .0016 .0000

M 2 .00000 .17703 .00000 .0017 .0005 .0059 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0023 .0004 .0069 .0000 -.0001 .0000

M 4 .00000 .27956 .50000 .0027 .0006 .0085 .0000 .0025 .0000

A .00000 .50000 .00000 .0046 .0024 .0175 .0000 .0055 .0000

AM .04190 .50000 .08869 .0068 .0022 .0216 .0000 .0085 .0000

A2 .00000 .46894 .00000 .0060 .0016 .0343 .0000 .0098 .0000

H .20378 .00000 .78892 .7037 .0000 .0000 .0000 .0000 .0000

SAMPLE 19

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10755 .08639 .21985 .0018 .0007 .0065 -.0001 .0007 -.0001

O 2 .11847 .17186 .72938 .0018 .0007 .0078 .0000 .0006 .0002

O 3 .10710 .00000 .71630 .0020 .0007 .0106 .0000 .0012 .0000

O 4 .36550 .24993 .78790 .0031 .0007 .0102 -.0002 .0019 .0001

O 5 .34924 .13956 .11223 .0023 .0011 .0099 .0000 .0010 .0010

O 6 .34450 .11559 .61098 .0022 .0011 .0119 .0002 .0010 -.0013

O 7 .34033 .00000 .27764 .0026 .0009 .0172 .0000 .0011 .0000

T 1 .28071 .08517 .30385 .0015 .0004 .0055 -.0001 .0006 -.0001

T 2 .28975 .17255 .81191 .0014 .0004 .0052 -.0001 .0009 -.0001

M 1 .00000 .08687 .50000 .0023 .0010 .0064 .0000 .0020 .0000

M 2 .00000 .17689 .00000 .0018 .0005 .0061 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0021 .0005 .0071 .0000 -.0002 .0000

M 4 .00000 .27912 .50000 .0027 .0006 .0088 .0000 .0028 .0000

A .00000 .50000 .00000 .0053 .0026 .0163 .0000 .0060 .0000

AM .04027 .50000 .08619 .0065 .0025 .0193 .0000 .0076 .0000

A2 .00000 .46714 .00000 .0059 .0013 .0319 .0000 .0075 .0000

H .21016 .00000 .77040 .8272 .0000 .0000 .0000 .0000 .0000

SAMPLE 20

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10718 .08752 .21812 .0020 .0008 .0073 -.0002 .0007 -.0001

O 2 .11968 .17295 .72901 .0019 .0007 .0078 .0000 .0005 .0004

O 3 .10822 .00000 .71412 .0021 .0009 .0108 .0000 .0007 .0000

O 4 .36643 .24930 .78772 .0035 .0007 .0100 -.0004 .0018 .0002

O 5 .34879 .13904 .10970 .0023 .0010 .0093 .0000 .0005 .0011

O 6 .34432 .11611 .60852 .0024 .0011 .0109 .0002 .0010 -.0012

O 7 .33878 .00000 .28034 .0031 .0009 .0166 .0000 .0011 .0000

T 1 .28040 .08531 .30291 .0014 .0004 .0047 -.0001 .0004 -.0001

T 2 .29033 .17242 .81090 .0014 .0004 .0046 -.0001 .0006 .0001

M 1 .00000 .08761 .50000 .0024 .0009 .0058 .0000 .0016 .0000

M 2 .00000 .17773 .00000 .0017 .0004 .0052 .0000 .0009 .0000

M 3 .00000 .00000 .00000 .0021 .0004 .0054 .0000 .0002 .0000

M 4 .00000 .27911 .50000 .0028 .0006 .0085 .0000 .0029 .0000

A .00000 .50000 .00000 .0062 .0023 .0251 .0000 .0110 .0000

AM .03490 .50000 .07303 .0182 .0018 .0556 .0000 .0257 .0000

A2 .00000 .46921 .00000 .0057 .0012 .0391 .0000 .0118 .0000

H .19581 .00000 .76144 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25656 .50000 1.1665 .0000 .0000 .0000 .0000 .0000

SAMPLE 21

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10738 .08778 .21719 .0020 .0009 .0078 -.0002 .0012 -.0001

O 2 .11942 .17272 .73024 .0022 .0008 .0083 .0000 .0005 .0005

O 3 .10794 .00000 .71318 .0022 .0010 .0122 .0000 .0007 .0000

O 4 .36678 .24982 .78738 .0039 .0007 .0105 -.0003 .0021 .0004

O 5 .35008 .13952 .10896 .0023 .0010 .0101 .0000 .0008 .0011

O 6 .34452 .11631 .60791 .0026 .0011 .0125 .0002 .0011 -.0011

O 7 .34076 .00000 .27778 .0035 .0008 .0166 .0000 .0012 .0000

T 1 .28168 .08542 .30222 .0015 .0004 .0051 -.0001 .0005 -.0001

T 2 .29103 .17242 .81084 .0015 .0005 .0046 -.0001 .0007 .0001

M 1 .00000 .08710 .50000 .0023 .0010 .0055 .0000 .0016 .0000

M 2 .00000 .17793 .00000 .0019 .0005 .0063 .0000 .0011 .0000

M 3 .00000 .00000 .00000 .0023 .0004 .0054 .0000 .0002 .0000

M 4 .00000 .27915 .50000 .0029 .0006 .0091 .0000 .0030 .0000

A .00000 .50000 .00000 .0080 .0049 .0486 .0000 .0185 .0000

AM .04659 .50000 .08963 .0171 .0023 .0608 .0000 .0245 .0000

A2 .00000 .46818 .00000 .0080 .0012 .0527 .0000 .0128 .0000

H 2.19202 .00000 4.74648 1.0000 .0000 .0000 .0000 .0000 .0000

M42 .00000 .25869 .50000 .8093 .0000 .0000 .0000 .0000 .0000

SAMPLE 22

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11010 .08673 .21867 .0015 .0004 .0042 -.0001 .0006 -.0001

O 2 .11827 .17075 .72568 .0020 .0006 .0034 -.0001 .0007 -.0003

O 3 .10632 .00000 .71530 .0020 .0006 .0057 .0000 .0012 .0000

O 4 .36244 .24766 .79739 .0038 .0006 .0063 -.0006 .0017 -.0005

O 5 .34302 .13060 .09776 .0023 .0008 .0099 .0000 .0018 .0009

O 6 .33931 .11654 .59360 .0021 .0009 .0063 .0002 .0004 -.0012

O 7 .33118 .00000 .29933 .0027 .0003 .0112 .0000 .0017 .0000

T 1 .27466 .08516 .30046 .0016 .0003 .0042 .0000 .0007 -.0001

T 2 .28480 .17170 .80593 .0016 .0003 .0041 -.0001 .0006 .0000

M 1 .00000 .08837 .50000 .0020 .0006 .0043 .0000 .0012 .0000

M 2 .00000 .17962 .00000 .0021 .0004 .0058 .0000 .0013 .0000

M 3 .00000 .00000 .00000 .0023 .0003 .0049 .0000 .0012 .0000

M 4 .00000 .27775 .50000 .0035 .0005 .0105 .0000 .0038 .0000

A .00000 .50000 .00000 .0010 .0021 .0127 .0000 .0035 .0000

AM .02267 .50000 .05059 .0086 .0013 .0281 .0000 .0095 .0000

H .19780 .00000 .75713 1.0000 .0000 .0000 .0000 .0000 .0000

SAMPLE 23

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11004 .08688 .21935 .0014 .0005 .0051 .0000 .0005 .0000

O 2 .11788 .17027 .72497 .0017 .0006 .0058 -.0001 .0011 -.0001

O 3 .10583 .00000 .71327 .0016 .0008 .0062 .0000 .0011 .0000

O 4 .36186 .24795 .79738 .0033 .0007 .0088 -.0006 .0008 -.0003

O 5 .34340 .12995 .09544 .0019 .0009 .0101 .0001 .0018 .0011

O 6 .34034 .11736 .59297 .0021 .0010 .0072 .0001 .0003 -.0011

O 7 .33186 .00000 .30172 .0018 .0004 .0127 .0000 .0014 .0000

T 1 .27561 .08515 .30029 .0011 .0003 .0047 -.0001 .0006 -.0001

T 2 .28493 .17164 .80593 .0012 .0004 .0047 -.0002 .0003 .0000

M 1 .00000 .08677 .50000 .0017 .0010 .0047 .0000 .0010 .0000

M 2 .00000 .17993 .00000 .0016 .0005 .0060 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0017 .0004 .0036 .0000 .0004 .0000

M 4 .00000 .27734 .50000 .0034 .0007 .0118 .0000 .0038 .0000

A .00000 .50000 .00000 .0032 .0020 .0159 .0000 .0036 .0000

AM .02978 .50000 .06502 .0063 .0011 .0236 .0000 .0097 .0000

H .19911 .00000 .76177 1.0000 .0000 .0000 .0000 .0000 .0000

SAMPLE 24

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11043 .08715 .22008 .0016 .0005 .0066 .0000 .0011 -.0001

O 2 .11769 .16946 .72398 .0018 .0007 .0069 .0000 .0015 -.0001

O 3 .10564 .00000 .71239 .0018 .0010 .0071 .0000 .0013 .0000

O 4 .36103 .24809 .79932 .0034 .0008 .0097 -.0006 .0011 -.0002

O 5 .34330 .12924 .09349 .0021 .0009 .0103 .0000 .0018 .0011

O 6 .34074 .11786 .59114 .0022 .0010 .0070 .0001 .0003 -.0011

O 7 .33206 .00000 .30411 .0020 .0005 .0119 .0000 .0010 .0000

T 1 .27632 .08517 .30071 .0012 .0004 .0050 .0000 .0008 .0000

T 2 .28490 .17145 .80547 .0012 .0004 .0050 -.0002 .0003 .0001

M 1 .00000 .08556 .50000 .0017 .0011 .0053 .0000 .0013 .0000

M 2 .00000 .18052 .00000 .0018 .0005 .0067 .0000 .0011 .0000

M 3 .00000 .00000 .00000 .0021 .0004 .0041 .0000 .0006 .0000

M 4 .00000 .27711 .50000 .0038 .0007 .0136 .0000 .0045 .0000

A .00000 .50000 .00000 .0041 .0015 .0058 .0000 .0023 .0000

AM .03424 .50000 .07619 .0049 .0011 .0143 .0000 .0060 .0000

SAMPLE 25

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11065 .08676 .22057 .0015 .0005 .0058 -.0001 .0007 .0000

O 2 .11739 .16911 .72330 .0020 .0007 .0075 -.0001 .0012 -.0001

O 3 .10555 .00000 .71168 .0021 .0012 .0076 .0000 .0008 .0000

O 4 .36046 .24851 .79930 .0038 .0008 .0094 -.0007 .0009 -.0004

O 5 .34411 .12955 .09409 .0022 .0009 .0102 .0001 .0015 .0010

O 6 .34210 .11844 .59172 .0022 .0010 .0079 .0001 .0004 -.0010

O 7 .33343 .00000 .30618 .0022 .0004 .0128 .0000 .0015 .0000

T 1 .27727 .08507 .30115 .0014 .0004 .0055 -.0001 .0007 -.0001

T 2 .28525 .17158 .80554 .0014 .0005 .0055 -.0002 .0005 .0001

M 1 .00000 .08334 .50000 .0019 .0015 .0052 .0000 .0012 .0000

M 2 .00000 .17966 .00000 .0019 .0006 .0075 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0020 .0004 .0050 .0000 .0005 .0000

M 4 .00000 .27673 .50000 .0035 .0007 .0129 .0000 .0041 .0000

A .00000 .50000 .00000 .0056 .0014 .0272 .0000 .0094 .0000

AM .03707 .50000 .07636 .0061 .0012 .0209 .0000 .0083 .0000

SAMPLE 26

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11035 .08668 .22118 .0015 .0005 .0055 .0001 .0007 .0001

O 2 .11724 .16915 .72312 .0014 .0007 .0069 .0000 .0011 -.0003

O 3 .10549 .00000 .71161 .0015 .0011 .0061 .0000 .0011 .0000

O 4 .36039 .24850 .79902 .0032 .0008 .0088 -.0007 .0005 -.0002

O 5 .34415 .12967 .09448 .0021 .0009 .0102 .0001 .0017 .0010

O 6 .34209 .11847 .59219 .0019 .0010 .0064 .0001 .0007 -.0009

O 7 .33360 .00000 .30581 .0021 .0005 .0135 .0000 .0014 .0000

T 1 .27720 .08511 .30103 .0011 .0003 .0048 -.0001 .0006 -.0001

T 2 .28533 .17156 .80605 .0012 .0004 .0049 -.0002 .0004 .0001

M 1 .00000 .08334 .50000 .0016 .0014 .0045 .0000 .0012 .0000

M 2 .00000 .17970 .00000 .0017 .0005 .0071 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0018 .0004 .0046 .0000 .0007 .0000

M 4 .00000 .27680 .50000 .0034 .0006 .0115 .0000 .0041 .0000

A .00000 .50000 .00000 .0067 .0013 .0298 .0000 .0124 .0000

AM .03563 .50000 .07448 .0060 .0012 .0220 .0000 .0081 .0000

SAMPLE 27

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11013 .08701 .21932 .0013 .0005 .0056 -.0001 .0007 .0000

O 2 .11784 .17020 .72443 .0016 .0006 .0064 -.0001 .0010 -.0001

O 3 .10595 .00000 .71292 .0019 .0009 .0071 .0000 .0012 .0000

O 4 .36152 .24783 .79785 .0036 .0007 .0095 -.0007 .0008 -.0003

O 5 .34331 .12961 .09509 .0020 .0009 .0108 .0001 .0019 .0012

O 6 .34040 .11743 .59260 .0020 .0011 .0080 .0001 .0004 -.0011

O 7 .33145 .00000 .30302 .0019 .0004 .0131 .0000 .0014 .0000

T 1 .27556 .08516 .30046 .0012 .0004 .0049 .0000 .0007 -.0001

T 2 .28484 .17154 .80578 .0012 .0004 .0050 -.0002 .0004 .0001

M 1 .00000 .08675 .50000 .0018 .0010 .0048 .0000 .0011 .0000

M 2 .00000 .18028 .00000 .0016 .0005 .0065 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0019 .0004 .0048 .0000 .0006 .0000

M 4 .00000 .27729 .50000 .0034 .0007 .0124 .0000 .0039 .0000

A .00000 .50000 .00000 .0018 .0017 .0101 .0000 .0025 .0000

AM .03052 .50000 .06593 .0056 .0012 .0230 .0000 .0080 .0000

H .20378 .00000 .76121 .5000 .0000 .0000 .0000 .0000 .0000


SAMPLE 28

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10994 .08693 .21904 .0013 .0005 .0053 -.0001 .0008 .0000

O 2 .11819 .17058 .72519 .0016 .0006 .0059 -.0001 .0012 -.0002

O 3 .10601 .00000 .71362 .0015 .0007 .0068 .0000 .0010 .0000

O 4 .36222 .24771 .79698 .0032 .0007 .0080 -.0006 .0011 -.0003

O 5 .34315 .13003 .09614 .0019 .0009 .0098 .0001 .0019 .0010

O 6 .33993 .11691 .59376 .0019 .0010 .0071 .0001 .0003 -.0011

O 7 .33104 .00000 .30080 .0018 .0004 .0120 .0000 .0013 .0000

T 1 .27505 .08514 .30033 .0011 .0003 .0045 -.0001 .0007 -.0001

T 2 .28478 .17162 .80588 .0012 .0004 .0046 -.0001 .0005 .0000

M 1 .00000 .08773 .50000 .0016 .0008 .0046 .0000 .0012 .0000

M 2 .00000 .17997 .00000 .0016 .0005 .0066 .0000 .0011 .0000

M 3 .00000 .00000 .00000 .0017 .0004 .0044 .0000 .0007 .0000

M 4 .00000 .27764 .50000 .0033 .0006 .0116 .0000 .0038 .0000

A .00000 .50000 .00000 .0023 .0019 .0167 .0000 .0043 .0000

AM .02413 .50000 .05462 .0080 .0014 .0301 .0000 .0124 .0000

H .19755 .00000 .76213 .5100 .0000 .0000 .0000 .0000 .0000

SAMPLE 29

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10999 .08696 .21937 .0013 .0005 .0041 -.0001 .0003 -.0001

O 2 .11772 .17023 .72475 .0016 .0007 .0068 .0000 .0011 -.0002

O 3 .10602 .00000 .71355 .0018 .0008 .0080 .0000 .0011 .0000

O 4 .36167 .24806 .79769 .0036 .0007 .0081 -.0005 .0014 -.0001

O 5 .34327 .12983 .09611 .0021 .0008 .0095 .0002 .0022 .0011

O 6 .34014 .11726 .59290 .0022 .0010 .0072 .0001 .0002 -.0012

O 7 .33193 .00000 .30365 .0022 .0005 .0118 .0000 .0013 .0000

T 1 .27532 .08519 .30053 .0012 .0004 .0044 -.0001 .0006 -.0001

T 2 .28475 .17173 .80625 .0012 .0004 .0050 -.0002 .0004 .0001

M 1 .00000 .08675 .50000 .0016 .0011 .0045 .0000 .0011 .0000

M 2 .00000 .17994 .00000 .0019 .0004 .0062 .0000 .0011 .0000

M 3 .00000 .00000 .00000 .0018 .0003 .0045 .0000 .0007 .0000

M 4 .00000 .27748 .50000 .0034 .0007 .0113 .0000 .0038 .0000

A .00000 .50000 .00000 .0051 .0030 .0340 .0000 .0084 .0000

AM .02795 .50000 .05721 .0077 .0006 .0311 .0000 .0135 .0000

H .20936 .00000 .76850 1.0000 .0000 .0000 .0000 .0000 .0000

SAMPLE 30

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11020 .08753 .21918 .0012 .0006 .0096 -.0002 .0022 .0000

O 2 .11821 .16972 .72407 .0017 .0008 .0041 .0001 .0000 -.0003

O 3 .10568 .00000 .71243 .0024 .0011 .0024 .0000 -.0002 .0000

O 4 .36175 .24737 .79964 .0036 .0008 .0109 -.0005 .0030 -.0003

O 5 .34354 .12883 .09260 .0020 .0008 .0102 .0001 .0017 .0009

O 6 .34110 .11792 .59096 .0025 .0010 .0066 .0000 .0001 -.0011

O 7 .33099 .00000 .30392 .0016 .0004 .0104 .0000 .0007 .0000

T 1 .27612 .08507 .29960 .0013 .0004 .0058 -.0001 .0010 .0000

T 2 .28496 .17119 .80447 .0016 .0004 .0048 -.0001 .0005 .0000

M 1 .00000 .08597 .50000 .0016 .0011 .0047 .0000 .0017 .0000

M 2 .00000 .18074 .00000 .0017 .0005 .0073 .0000 .0007 .0000

M 3 .00000 .00000 .00000 .0021 .0003 .0034 .0000 .0003 .0000

M 4 .00000 .27695 .50000 .0038 .0006 .0137 .0000 .0044 .0000

A .00000 .50000 .00000 .0010 .0015 .0066 .0000 -.0008 .0000

AM .03536 .50000 .07673 .0041 .0010 .0137 .0000 .0053 .0000

SAMPLE 31

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11059 .08683 .22006 .0014 .0006 .0048 -.0001 .0003 .0000

O 2 .11698 .16940 .72483 .0018 .0006 .0079 .0000 .0019 -.0001

O 3 .10510 .00000 .71073 .0016 .0010 .0081 .0000 .0013 .0000

O 4 .36068 .24835 .79884 .0034 .0008 .0106 -.0008 .0011 -.0002

O 5 .34372 .12949 .09511 .0026 .0009 .0105 .0002 .0023 .0011

O 6 .34078 .11789 .59154 .0020 .0011 .0079 .0001 .0006 -.0014

O 7 .33267 .00000 .30603 .0018 .0004 .0138 .0000 .0011 .0000

T 1 .27646 .08518 .30084 .0012 .0004 .0054 .0000 .0007 .0000

T 2 .28494 .17163 .80617 .0015 .0003 .0055 -.0001 .0003 .0002

M 1 .00000 .08513 .50000 .0015 .0012 .0047 .0000 .0012 .0000

M 2 .00000 .18005 .00000 .0017 .0005 .0074 .0000 .0013 .0000

M 3 .00000 .00000 .00000 .0019 .0004 .0040 .0000 .0000 .0000

M 4 .00000 .27711 .50000 .0036 .0008 .0137 .0000 .0042 .0000

A .00000 .50000 .00000 .0028 .0027 .0189 .0000 .0062 .0000

AM .03255 .50000 .06909 .0059 .0008 .0272 .0000 .0098 .0000

H .18553 .00000 .78517 1.0000 .0000 .0000 .0000 .0000 .0000

SAMPLE 32

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .10987 .08706 .21823 .0014 .0005 .0054 .0000 .0002 -.0001

O 2 .11808 .17075 .72505 .0018 .0006 .0061 .0000 .0012 -.0001

O 3 .10557 .00000 .71357 .0013 .0007 .0070 .0000 .0006 .0000

O 4 .36180 .24761 .79684 .0029 .0007 .0077 -.0006 .0006 -.0002

O 5 .34271 .12982 .09479 .0018 .0008 .0088 .0001 .0014 .0009

O 6 .33996 .11682 .59328 .0018 .0009 .0077 .0000 .0000 -.0010

O 7 .33076 .00000 .30094 .0020 .0005 .0118 .0000 .0017 .0000

T 1 .27488 .08519 .29966 .0011 .0003 .0040 -.0001 .0008 -.0001

T 2 .28472 .17153 .80500 .0013 .0004 .0046 -.0002 .0001 .0000

M 1 .00000 .08800 .50000 .0016 .0008 .0038 .0000 .0009 .0000

M 2 .00000 .18040 .00000 .0015 .0005 .0068 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0014 .0003 .0051 .0000 .0003 .0000

M 4 .00000 .27738 .50000 .0034 .0007 .0116 .0000 .0038 .0000

A .00000 .50000 .00000 .0047 .0019 .0287 .0000 .0106 .0000

AM .02411 .50000 .05648 .0092 .0011 .0341 .0000 .0128 .0000

H .18937 .00000 .75532 1.0000 .0000 .0000 .0000 .0000 .0000

SAMPLE 33

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11161 .08632 .21810 .0013 .0005 .0053 -.0001 .0006 .0000

O 2 .11808 .16946 .72523 .0018 .0006 .0059 .0000 .0011 -.0002

O 3 .10675 .00000 .71194 .0017 .0008 .0067 .0000 .0010 .0000

O 4 .36214 .24857 .79520 .0033 .0008 .0081 -.0006 .0014 -.0003

O 5 .34639 .13010 .09108 .0020 .0011 .0101 .0001 .0016 .0013

O 6 .34296 .11724 .58909 .0024 .0010 .0081 .0000 .0005 -.0011

O 7 .33709 .00000 .29230 .0021 .0004 .0151 .0000 .0009 .0000

T 1 .27899 .08493 .29646 .0014 .0003 .0048 -.0001 .0005 -.0001

T 2 .28672 .17134 .80261 .0014 .0004 .0045 -.0002 .0006 .0000

M 1 .00000 .08621 .50000 .0019 .0011 .0049 .0000 .0014 .0000

M 2 .00000 .17972 .00000 .0019 .0006 .0069 .0000 .0011 .0000

M 3 .00000 .00000 .00000 .0017 .0004 .0041 .0000 .0002 .0000

M 4 .00000 .27588 .50000 .0036 .0008 .0128 .0000 .0045 .0000

A .00000 .50000 .00000 .0074 .0101 .0301 .0000 .0129 .0000

AM .03827 .50000 .08633 .0126 .0016 .0407 .0000 .0168 .0000

H .19503 .00000 .75977 1.0000 .0000 .0000 .0000 .0000 .0000

SAMPLE 34

ATOM x/a y/b z/c ß11 ß22 ß33 ß12 ß13 ß23

O 1 .11157 .08668 .21967 .0013 .0008 .0088 -.0002 .0014 -.0008

O 2 .11714 .16859 .72307 .0019 .0004 .0053 -.0001 .0009 -.0003

O 3 .10562 .00000 .71098 .0025 .0009 .0047 .0000 .0010 .0000

O 4 .36149 .24933 .79818 .0033 .0009 .0112 -.0008 .0019 -.0006

O 5 .34745 .12944 .09006 .0030 .0010 .0120 .0002 .0019 .0019

O 6 .34335 .11844 .58772 .0021 .0011 .0091 .0001 .0019 -.0012

O 7 .33649 .00000 .29985 .0014 .0005 .0156 .0000 .0015 .0000

T 1 .27977 .08507 .29738 .0013 .0004 .0049 .0000 .0005 .0001

T 2 .28709 .17117 .80336 .0016 .0005 .0053 -.0002 .0003 .0004

M 1 .00000 .08357 .50000 .0023 .0013 .0062 .0000 .0017 .0000

M 2 .00000 .17997 .00000 .0010 .0005 .0062 .0000 .0010 .0000

M 3 .00000 .00000 .00000 .0020 .0004 .0041 .0000 .0000 .0000

M 4 .00000 .27598 .50000 .0040 .0007 .0146 .0000 .0055 .0000

A .00000 .50000 .00000 .0133 .0030 .0282 .0000 .0178 .0000

AM .04240 .50000 .09737 .0091 .0013 .0183 .0000 .0086 .0000