Pseudowollastonite
Yang H, Prewitt C T
American Mineralogist 84 (1999) 929-932
On the crystal structure of pseudowollastonite (CaSiO3)
_database_code_amcsd 0002247
6.8394 11.8704 19.6313 90 90.667 90 C2/c
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1 0 0 0 .00491 .00123 .00032 .00100 .00020 .00010
Ca2 0 .34259 .25 .00437 .00093 .00030 0 .00025 0
Ca3 0 .32910 .75 .00253 .00202 .00030 0 -.00001 0
Ca4 0 .00462 .75 .00378 .00095 .00027 0 .00008 0
Ca5 .01127 .33571 .00047 .00310 .00123 .00028 -.00033 .00011 -.00005
Si1 .29298 .03898 .37507 .00260 .00076 .00018 .00019 .00007 -.00001
Si2 .09283 .17035 .12790 .00195 .00098 .00019 -.00001 .00007 .00001
Si3 .29798 .29716 .37784 .00260 .00077 .00019 -.00021 .00006 -.00001
O1 .34734 .34508 .45190 .00547 .00152 .00030 -.00061 -.00010 -.00015
O2 .15484 .48810 .19713 .00613 .00161 .00031 -.00066 .00022 .00020
O3 .19052 .17222 .20205 .00397 .00206 .00030 .00021 -.00026 -.00004
O4 .05651 .28096 .37492 .00277 .00100 .00063 .00004 -.00004 -.00005
O5 .20071 .17028 .05692 .00430 .00254 .00037 .00016 .00053 .00008
O6 .05217 .05793 .37380 .00285 .00098 .00066 .00002 .00000 .00002
O7 .35429 .35084 .30682 .00697 .00159 .00037 -.00083 .00036 .00021
O8 .15804 .48546 .05278 .00593 .00164 .00032 -.00067 -.00004 -.00023
O9 .38933 .16744 .37627 .00291 .00099 .00066 -.00002 .00007 -.00003
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Pseudowollastonite
Yang H, Prewitt C T
American Mineralogist 84 (1999) 1902-1905
Crystal structure and compressibility of a two-layer polytype
of pseudowollastonite (CaSiO3)
_database_code_amcsd 0002334
11.8322 6.8624 10.5297 90 111.245 90 C2/c
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1 .0870 .2403 .4989 .0011 .0035 .0007 .0003 .0001 .0001
Ca2 .25 .25 0 .0010 .0058 .0009 .0008 .0003 -.0004
Si1 .1278 .4530 .2445 .0007 .0032 .0005 .0002 .0002 .0001
Si2 0 .8400 .25 .0010 .0023 .0006 0 .0001 0
O1 .1275 .4045 .0965 .0018 .0063 .0009 .0006 .0006 -.0001
O2 .2290 .3991 .3863 .0014 .0080 .0014 .0013 .0001 .0003
O3 .1109 .6929 .2478 .0014 .0033 .0021 .0001 .0011 -.0001
O4 .0497 .9436 .3939 .0023 .0050 .0010 -.0002 .0004 -.0010
O5 0 .3592 .25 .0013 .0041 .0020 0 .0009 0
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Pseudowollastonite-4A
Yamanaka T, Mori H
Acta Crystallographica B37 (1981) 1010-1017
The structure and polytypes of alpha-W CaSiO3 (pseudowollastonite)
_database_code_amcsd 0009742
6.853 11.895 19.674 90.12 90.55 90.00 C-1
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ca1 .5 .5 0 .0068 .00142 .00046 .00048 .00012 .00016
Ca2 .5115 .8357 .0004 .00479 .00133 .00035 -.0005 -.00013 -.00006
Ca3 .5002 .4964 .2501 .00446 .00145 .00036 -.00021 .00001 .00000
Ca4 .5004 .8436 .2500 .00548 .00071 .00037 .00009 .00023 -.00007
Ca5 .0006 .6722 .2500 .00344 .00187 .00037 .00012 -.0001 .00002
Ca6 .5 .5 .5 .00509 .00161 .00035 -.00097 .00015 -.00011
Ca7 .4886 .8357 .4995 .00359 .00139 .00026 .00074 .0001 -.00002
Si1 .2066 .5387 .1249 .00279 .001 .00022 -.00027 -.00015 .00002
Si2 .2021 .7975 .1222 .00356 .00106 .00032 .00017 -.00002 -.00007
Si3 .5926 .6702 .1278 .00282 .00118 .00017 -.0001 .00008 -.00003
Si4 .4068 .6701 .3720 .00375 .00071 .00023 .00047 -.00011 .00012
Si5 .7933 .5387 .3749 .00357 .00081 .00036 -.00042 -.00002 -.00015
Si6 .7983 .7972 .3778 .00295 .00104 .00033 .00025 -.00002 -.00003
O1 .1584 .4853 .0523 .00512 .00218 .00047 -.00069 .00026 .00045
O2 .1533 .8448 .0479 .00541 .00191 .00033 -.00031 -.00057 .00002
O3 .7001 .6704 .0562 .00495 .00115 .00008 .00033 -.00008 .00002
O4 .1554 .4869 .1968 .00635 .00211 .00046 .00121 -.00004 .00016
O5 .1451 .8505 .1927 .00704 .00091 .00034 -.00056 .00038 -.00001
O6 .6907 .6712 .2016 .01165 .00207 .00021 .00096 .00072 -.0005
O7 .3094 .6712 .2981 .0066 .00258 .00022 .001 .0005 -.00052
O8 .8435 .4873 .3030 .00839 .00182 .00049 .00068 .00023 .00007
O9 .8544 .8494 .3067 .00697 .00161 .00056 -.00078 .00011 -.00014
O10 .3002 .6708 .4420 .00449 .00262 .00011 -.00151 -.00028 -.00007
O11 .8426 .4855 .4460 .0047 .00098 .00037 .00063 -.00021 -.00025
O12 .8478 .8458 .4512 .00533 .00236 .00046 -.00012 -.00034 .00051
O13 .1117 .6669 .1235 .00391 .00046 .00064 -.00031 .00026 -.00011
O14 .4480 .5584 .1261 .00306 .00116 .00067 -.00041 -.00004 .00002
O15 .4428 .7797 .1254 .00501 .00091 .00052 -.00003 -.00064 -.00025
O16 .5538 .5580 .3741 .00269 .00094 .00086 .0001 -.00011 -.00001
O17 .5566 .7804 .3748 .00225 .00099 .00068 .00035 .00002 -.00006
O18 .8898 .6676 .3757 .0039 .0015 .00064 .00008 .00007 -.00018
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Pseudowollastonite
Seryotkin Y V, Sokol E V, Kokh S N
Lithos 134-135 (2012) 75-90
Natural pseudowollastonite: Crystal structure, associated minerals, and
geological context
Locality: Nabi Musa dome, Israel
_database_code_amcsd 0020448
6.83556 11.86962 19.6255 90 90.6805 90 C2/c
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 0 0 0 .01309 .01008 .00812 .00418 .00093 .00120
Ca2 0 .34269 .25 .01180 .00765 .00786 0 .00140 0
Ca3 0 .32896 .75 .00714 .01540 .00802 0 -.00032 0
Ca4 0 .00448 .75 .01026 .00850 .00740 0 .00032 0
Ca5 .01122 .33571 .000464 .00892 .00997 .00752 -.00142 .00043 -.00043
Si1 .29303 .03890 .375037 .00749 .00693 .00579 .00082 -.00009 -.00023
Si2 .09278 .17031 .127899 .00611 .00820 .00587 -.00012 .00017 .00013
Si3 .29810 .29718 .377897 .00794 .00666 .00588 -.00066 .00019 -.00006
O1 .34745 .34490 .45191 .0146 .0120 .0078 -.0023 -.0011 -.0017
O2 .15487 .48795 .19702 .0158 .0123 .0077 -.0026 .0014 .0023
O3 .19045 .17213 .20202 .0113 .0159 .0078 .0008 -.0022 .0001
O4 .05634 .28089 .37485 .0075 .0079 .0148 -.0002 -.0004 -.0005
O5 .20079 .17030 .05692 .0117 .0192 .0084 .0006 .0034 .0013
O6 .05207 .05802 .37383 .0071 .0081 .0149 .0002 -.0001 -.0002
O7 .35422 .35114 .30691 .0168 .0126 .0088 -.0036 .0018 .0020
O8 .15807 .48531 .05277 .0158 .0134 .0078 -.0029 -.0008 -.0023
O9 .38925 .16732 .37621 .0084 .0075 .0145 -.0004 -.0003 .0000
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