Table 5 - Atomic coordinates and anisotropic dispacement factors SAMPLE C(1) from Hawthorne et al (1996) Am. Mineral., 81, 995-1002 WAVELENGTH .7107 THETA RANGE 2-30 N. INDEPENDENT REFL. 1364 UNIT-CELL PARAMETERS 9.8156(100) 17.8991(210) 5.2965( 60) 90.0 105.354( 80) 90.0 RSYM 1.90 ROBS 1.99 RALL 3.39 MU 19.5 SECONDARY EXTINCTION COEFFICIENT .0000103 ATOM x/a y/b z/c beta11 beta22 beta33 beta12 beta13 beta23 O 1 .10572 .08754 .21559 .0020 .0010 .0051 -.0004 .0012 -.0004 O 2 .11969 .17305 .73674 .0018 .0006 .0067 .0001 .0008 .0002 O 3 .10761 .00000 .71486 .0031 .0007 .0089 .0000 .0014 .0000 O 4 .36736 .25166 .78946 .0033 .0006 .0087 .0000 .0028 .0002 O 5 .35318 .14128 .11486 .0027 .0009 .0078 -.0001 .0006 .0010 O 6 .34569 .11666 .61425 .0023 .0010 .0103 .0000 .0012 -.0012 O 7 .34513 .00000 .27551 .0028 .0008 .0155 .0000 .0019 .0000 T 1 .28191 .08553 .30437 .0013 .0004 .0045 -.0001 .0006 .0000 T 2 .29187 .17368 .81565 .0014 .0004 .0043 .0000 .0008 .0002 M 1 .00000 .08941 .50000 .0021 .0004 .0044 .0000 .0013 .0000 M 2 .00000 .17528 .00000 .0017 .0005 .0051 .0000 .0012 .0000 M 3 .00000 .00000 .00000 .0020 .0004 .0040 .0000 .0005 .0000 M 4 .00000 .27950 .50000 .0023 .0005 .0071 .0000 .0021 .0000 A .00000 .50000 .00000 .0021 .0105 .0064 .0000 .0025 .0000 Am .05152 .50000 .10894 .0092 .0042 .0331 .0000 .0119 .0000 A2 .00000 .46754 .00000 .0071 .0008 .0249 .0000 .0056 .0000 M42 .00000 .26573 .50000 2.6583 SAMPLE C(2) from Hawthorne et al (1996) Am. Mineral., 81, 995-1002 WAVELENGTH .7107 THETA RANGE 2-30 N. OF INDEPENDENT REFL. 1362 UNIT-CELL PARAMETERS 9.8262( 40) 17.9056( 90) 5.3013( 30) 90.0 105.409( 40) 90.0 RSYM 1.10 ROBS 1.51 RALL 2.29 MU 19.5 SECONDARY EXTINCTION COEFFICIENT .0000155 ATOM x/a y/b z/c beta11 beta22 beta33 beta12 beta13 beta23 O 1 .10535 .08784 .21534 .0017 .0009 .0061 -.0003 .0009 -.0003 O 2 .11943 .17318 .73715 .0015 .0005 .0070 .0000 .0004 .0003 O 3 .10722 .00000 .71488 .0027 .0006 .0100 .0000 .0013 .0000 O 4 .36751 .25183 .78988 .0029 .0006 .0099 .0000 .0027 .0002 O 5 .35306 .14148 .11526 .0021 .0009 .0080 -.0001 .0003 .0010 O 6 .34567 .11671 .61564 .0019 .0010 .0111 .0000 .0012 -.0012 O 7 .34484 .00000 .27656 .0030 .0006 .0163 .0000 .0011 .0000 T 1 .28155 .08570 .30493 .0012 .0004 .0049 -.0001 .0004 .0000 T 2 .29185 .17382 .81631 .0011 .0004 .0048 .0000 .0007 .0001 M 1 .00000 .08952 .50000 .0018 .0004 .0052 .0000 .0012 .0000 M 2 .00000 .17529 .00000 .0014 .0004 .0054 .0000 .0009 .0000 M 3 .00000 .00000 .00000 .0017 .0004 .0049 .0000 .0005 .0000 M 4 .00000 .27972 .50000 .0022 .0005 .0075 .0000 .0020 .0000 A .00000 .50000 .00000 .0127 .0061 .0544 .0000 .0244 .0000 Am .05757 .50000 .12124 .0034 .0015 .0116 .0000 .0027 .0000 A2 .00000 .46797 .00000 .0098 .0011 .0373 .0000 .0107 .0000 M42 .00000 .26547 .50000 1.1447 SAMPLE C(3) from Hawthorne et al (1996) Am. Mineral., 81, 995-1002 WAVELENGTH .7107 THETA RANGE 2-30 N. OF INDEPENDENT REFL. 1365 UNIT-CELL PARAMETERS 9.8363( 5) 17.9210( 6) 5.3056( 3) 90.0 105.397( 4) 90.0 RSYM 1.80 ROBS 1.62 RALL 2.47 MU 19.4 SECONDARY EXTINCTION COEFFICIENT .0000684 ATOM x/a y/b z/c beta11 beta22 beta33 beta12 beta13 beta23 O 1 .10534 .08796 .21545 .0018 .0009 .0070 -.0003 .0015 -.0004 O 2 .11938 .17330 .73734 .0015 .0005 .0081 .0000 .0008 .0001 O 3 .10748 .00000 .71524 .0025 .0006 .0107 .0000 .0017 .0000 O 4 .36755 .25190 .78964 .0029 .0006 .0097 -.0001 .0027 .0001 O 5 .35306 .14143 .11529 .0021 .0009 .0080 -.0001 .0006 .0010 O 6 .34541 .11676 .61563 .0018 .0010 .0113 .0000 .0014 -.0011 O 7 .34437 .00000 .27731 .0029 .0007 .0168 .0000 .0011 .0000 T 1 .28137 .08575 .30503 .0011 .0004 .0054 -.0001 .0006 .0000 T 2 .29187 .17383 .81647 .0011 .0004 .0051 .0000 .0009 .0001 M 1 .00000 .08958 .50000 .0017 .0004 .0054 .0000 .0013 .0000 M 2 .00000 .17540 .00000 .0014 .0004 .0054 .0000 .0010 .0000 M 3 .00000 .00000 .00000 .0016 .0004 .0054 .0000 .0006 .0000 M 4 .00000 .28003 .50000 .0019 .0004 .0073 .0000 .0022 .0000 A .00000 .50000 .00000 .0080 .0108 .0306 .0000 .0138 .0000 Am .05212 .50000 .11072 .0079 .0026 .0326 .0000 .0100 .0000 A2 .00000 .46752 .00000 .0057 .0006 .0254 .0000 .0070 .0000 M42 .00000 .26916 .50000 1.1638 SAMPLE BMS from Hawthorne et al (1996) Am. Mineral., 81, 995-1002 WAVELENGTH .7107 THETA RANGE 2-30 N. OF INDEPENDENT REFL. 1380 UNIT-CELL PARAMETERS 9.8889( 25) 17.9784( 33) 5.2983( 16) 90.0 105.415( 22) 90.0 RSYM 1.40 ROBS 1.85 RALL 2.38 MU 17.2 SECONDARY EXTINCTION COEFFICIENT .0001465 ATOM x/a y/b z/c beta11 beta22 beta33 beta12 beta13 beta23 O 1 .10636 .08723 .21786 .0020 .0007 .0054 -.0003 .0012 -.0004 O 2 .11934 .17260 .73227 .0017 .0006 .0065 .0000 .0007 .0001 O 3 .10557 .00000 .71433 .0024 .0006 .0071 .0000 .0014 .0000 O 4 .36604 .25077 .79156 .0031 .0006 .0084 -.0002 .0024 .0000 O 5 .35027 .13938 .11214 .0024 .0009 .0079 .0000 .0005 .0009 O 6 .34530 .11751 .61097 .0022 .0008 .0108 .0001 .0014 -.0010 O 7 .34108 .00000 .28705 .0029 .0008 .0144 .0000 .0009 .0000 T 1 .27983 .08547 .30512 .0014 .0004 .0041 -.0001 .0005 .0000 T 2 .29027 .17333 .81406 .0015 .0005 .0041 .0000 .0009 .0001 M 1 .00000 .08923 .50000 .0018 .0004 .0040 .0000 .0011 .0000 M 2 .00000 .17563 .00000 .0016 .0004 .0043 .0000 .0010 .0000 M 3 .00000 .00000 .00000 .0019 .0004 .0043 .0000 .0007 .0000 M 4 .00000 .27956 .50000 .0024 .0005 .0076 .0000 .0023 .0000 A .00000 .50000 .00000 .0036 .0010 .0040 .0000 .0038 .0000 Am .03215 .50000 .06808 .0102 .0018 .0417 .0000 .0180 .0000 A2 .00000 .47290 .00000 .0072 .0025 .0354 .0000 .0149 .0000 H .16680 .00000 .64017 7.8870 .0000 ??