|
Biachellaite |
| |
Rastsvetaeva R K, Chukanov N V |
| |
Crystallography Reports 53 (2008) 981-988 |
|
Model of the crystal structure of biachellaite as a new |
|
30-layer member of the cancrinite group |
|
Locality: Biachella Valley, near Sacrofano Caldera, Italy |
|
_database_code_amcsd 0018983 |
|
12.913 12.913 79.605 90 90 120 P3 |
|
atom x y z occ |
|
Si1 .2521 .2553 .1333 .5 |
|
Si2 -.0040 .2472 .1328 .5 |
|
Si3 .0004 .2535 .2686 .5 |
|
Si4 .4340 .3465 .3997 .5 |
|
Si5 .0077 .2427 .3640 .5 |
|
Si6 .0726 .4186 .4325 .5 |
|
Si7 .4077 .0671 .0003 .5 |
|
Si8 .2398 .2506 .4663 .5 |
|
Si9 .3283 .4121 .4327 .5 |
|
Si10 .4237 .3190 -.0004 .5 |
|
Si11 .6677 .5799 .0999 .5 |
|
Si12 .2415 .2426 .2015 .5 |
|
Si13 .6621 .5830 .3019 .5 |
|
Si14 -.0065 .2462 .2016 .5 |
|
Si15 .3295 .4124 .1671 .5 |
|
Si16 .0829 .4172 .2349 .5 |
|
Si17 .4134 .3326 .3006 .5 |
|
Si18 .2500 .2600 .0330 .5 |
|
Si19 -.0081 .2543 .0358 .5 |
|
Si20 .0037 .2511 .4670 .5 |
|
Si21 .6745 .0818 .0999 .5 |
|
Si22 .3283 .4117 .2338 .5 |
|
Si23 .4101 .0819 .4963 .5 |
|
Si24 .0000 .2500 .5321 .5 |
|
Si25 .4171 .0862 .3977 .5 |
|
Si26 .3400 .4200 .9660 .5 |
|
Si27 .2263 .2417 .9300 .5 |
|
Si28 .2484 .2498 .2678 .5 |
|
Si29 .2451 .2485 .3668 .5 |
|
Si30 .5968 .6763 .1682 .5 |
|
Si31 .6740 .1070 .4900 .5 |
|
Si32 .3300 -.0800 .9680 .5 |
|
Si33 .2331 .0150 .9347 .5 |
|
Si34 .3191 .4001 .5689 .5 |
|
Si35 .0729 .4200 .5640 .5 |
|
Si36 .3322 .4164 .0615 .5 |
|
Si37 .0808 .4203 1/3 .5 |
|
Si38 .3307 .4168 .3341 .5 |
|
Si39 .2500 .2500 .5270 .5 |
|
Si40 .0813 .4144 .0686 .5 |
|
Si41 .0100 .2589 .5991 .5 |
|
Si42 .2500 .2500 .6010 .5 |
|
Si43 .0000 .3000 .7000 .5 |
|
Si44 .2473 .2500 .7000 .5 |
|
Si45 .0000 .2500 .8000 .5 |
|
Si46 .2500 .2500 .7980 .5 |
|
Si47 .3417 .4220 .6670 .5 |
|
Si48 .0800 .4000 .6600 .5 |
|
Si49 .3400 .4100 .7700 .5 |
|
Si50 .0888 .4390 .7650 .5 |
|
Si51 .3190 .4040 .8660 .5 |
|
Si52 .0700 .4160 .8700 .5 |
|
Si53 .3948 .0856 .7350 .5 |
|
Si54 .4100 .3300 .7350 .5 |
|
Si55 .4114 .0846 .6290 .5 |
|
Si56 .6521 .0806 .6297 .5 |
|
Si57 .4000 .0800 .8326 .5 |
|
Si58 .6615 .0800 .8282 .5 |
|
Si59 .3985 .0662 .9000 .5 |
|
Si60 .6491 .0800 .9000 .5 |
|
Al1 .2521 .2553 .1333 .5 |
|
Al2 -.0040 .2472 .1328 .5 |
|
Al3 .0004 .2535 .2686 .5 |
|
Al4 .4340 .3465 .3997 .5 |
|
Al5 .0077 .2427 .3640 .5 |
|
Al6 .0726 .4186 .4325 .5 |
|
Al7 .4077 .0671 .0003 .5 |
|
Al8 .2398 .2506 .4663 .5 |
|
Al9 .3283 .4121 .4327 .5 |
|
Al10 .4237 .3190 -.0004 .5 |
|
Al11 .6677 .5799 .0999 .5 |
|
Al12 .2415 .2426 .2015 .5 |
|
Al13 .6621 .5830 .3019 .5 |
|
Al14 -.0065 .2462 .2016 .5 |
|
Al15 .3295 .4124 .1671 .5 |
|
Al16 .0829 .4172 .2349 .5 |
|
Al17 .4134 .3326 .3006 .5 |
|
Al18 .2500 .2600 .0330 .5 |
|
Al19 -.0081 .2543 .0358 .5 |
|
Al20 .0037 .2511 .4670 .5 |
|
Al21 .6745 .0818 .0999 .5 |
|
Al22 .3283 .4117 .2338 .5 |
|
Al23 .4101 .0819 .4963 .5 |
|
Al24 .0000 .2500 .5321 .5 |
|
Al25 .4171 .0862 .3977 .5 |
|
Al26 .3400 .4200 .9660 .5 |
|
Al27 .2263 .2417 .9300 .5 |
|
Al28 .2484 .2498 .2678 .5 |
|
Al29 .2451 .2485 .3668 .5 |
|
Al30 .5968 .6763 .1682 .5 |
|
Al31 .6740 .1070 .4900 .5 |
|
Al32 .3300 -.0800 .9680 .5 |
|
Al33 .2331 .0150 .9347 .5 |
|
Al34 .3191 .4001 .5689 .5 |
|
Al35 .0729 .4200 .5640 .5 |
|
Al36 .3322 .4164 .0615 .5 |
|
Al37 .0808 .4203 1/3 .5 |
|
Al38 .3307 .4168 .3341 .5 |
|
Al39 .2500 .2500 .5270 .5 |
|
Al40 .0813 .4144 .0686 .5 |
|
Al41 .0100 .2589 .5991 .5 |
|
Al42 .2500 .2500 .6010 .5 |
|
Al43 .0000 .3000 .7000 .5 |
|
Al44 .2473 .2500 .7000 .5 |
|
Al45 .0000 .2500 .8000 .5 |
|
Al46 .2500 .2500 .7980 .5 |
|
Al47 .3417 .4220 .6670 .5 |
|
Al48 .0800 .4000 .6600 .5 |
|
Al49 .3400 .4100 .7700 .5 |
|
Al50 .0888 .4390 .7650 .5 |
|
Al51 .3190 .4040 .8660 .5 |
|
Al52 .0700 .4160 .8700 .5 |
|
Al53 .3948 .0856 .7350 .5 |
|
Al54 .4100 .3300 .7350 .5 |
|
Al55 .4114 .0846 .6290 .5 |
|
Al56 .6521 .0806 .6297 .5 |
|
Al57 .4000 .0800 .8326 .5 |
|
Al58 .6615 .0800 .8282 .5 |
|
Al59 .3985 .0662 .9000 .5 |
|
Al60 .6491 .0800 .9000 .5 |
|
O1 .082 .542 .0676 |
|
O2 .078 .541 .3370 |
|
O3 .011 .331 .2518 |
|
O4 .010 .684 .1820 |
|
O5 .121 .237 .2720 |
|
O6 .223 .450 .2335 |
|
O7 .113 .236 .2045 |
|
O8 .125 .253 .1347 |
|
O9 .440 .220 .3025 |
|
O10 .005 .332 .1500 |
|
O11 .440 .221 .1020 |
|
O12 .343 .340 .1163 |
|
O13 .320 .000 .0830 |
|
O14 .460 .534 .1697 |
|
O15 .672 .008 .2857 |
|
O16 .343 .005 .1858 |
|
O17 .322 .341 .3528 |
|
O18 .080 .550 .2383 |
|
O19 -.011 .653 .2176 |
|
O20 .322 .339 .2508 |
|
O21 .316 .317 .1506 |
|
O22 .336 .017 .2860 |
|
O23 .223 .112 .2018 |
|
O24 .340 .335 .3836 |
|
O25 .008 .337 .3520 |
|
O26 .335 .020 .3812 |
|
O27 .040 .384 .0500 |
|
O28 .341 .006 .1190 |
|
O29 .239 .123 .2675 |
|
O30 .346 .362 .4510 |
|
O31 .335 .024 .4170 |
|
O32 .021 .330 .4492 |
|
O33 .276 -.011 .4864 |
|
O34 .305 .305 .0143 |
|
O35 .552 .452 .3005 |
|
O36 .108 .554 .4300 |
|
O37 .672 .009 .0800 |
|
O38 .128 .236 .4760 |
|
O39 .120 .230 .3650 |
|
O40 .530 .070 .0930 |
|
O41 .659 .639 .0205 |
|
O42 .339 .006 .2173 |
|
O43 .663 -.004 .3160 |
|
O44 .008 .335 .3198 |
|
O45 .467 .245 .4002 |
|
O46 .340 .330 .0490 |
|
O47 .229 .115 .1336 |
|
O48 .245 .122 .3620 |
|
O49 .387 .030 .9810 |
|
O50 .217 .434 .1674 |
|
O51 .670 .030 .5100 |
|
O52 .208 .419 .4280 |
|
O53 .322 .001 .5150 |
|
O54 .040 .394 .5430 |
|
O55 .300 .320 .5485 |
|
O56 .520 .480 .3926 |
|
O57 .241 .114 .4613 |
|
O58 .300 .340 .4860 |
|
O59 .210 .410 .3330 |
|
O60 .130 .250 .5970 |
|
O61 .240 .130 .5990 |
|
O62 .110 .250 .7000 |
|
O63 .115 .218 .7950 |
|
O64 .091 .533 .6661 |
|
O65 .210 .410 .7650 |
|
O66 .110 .560 .8712 |
|
O67 .200 .415 .8700 |
|
O68 .530 .080 .7369 |
|
O69 .380 .200 .7296 |
|
O70 .460 .240 .6290 |
|
O71 .530 .061 .6340 |
|
O72 .460 .240 .8300 |
|
O73 .530 .080 .8282 |
|
O74 .536 .113 .8972 |
|
O75 .528 .070 .0003 |
|
O76 .007 .311 .6418 |
|
O77 .325 .323 .4160 |
|
O78 .340 .030 .8150 |
|
O79 .000 .350 .6798 |
|
O80 .107 .231 .5300 |
|
O81 .550 .120 .4900 |
|
O82 .400 .330 .8080 |
|
O83 .310 .400 .6900 |
|
O84 .476 .552 .9630 |
|
O85 .287 .303 .9110 |
|
O86 .030 .400 .8480 |
|
O87 .230 .440 .0635 |
|
O88 .340 .385 .7500 |
|
O89 .020 .660 .8450 |
|
O90 .430 .220 .9020 |
|
O91 .250 .120 .0300 |
|
O92 .235 .108 .5341 |
|
O93 .353 .336 .9807 |
|
O94 .097 .560 .7650 |
|
O95 .242 .462 .9668 |
|
O96 .327 .334 .5838 |
|
O97 .372 .364 .6139 |
|
O98 .010 .330 .5819 |
|
O99 .330 -.010 .9490 |
|
O100 .020 .360 .7200 |
|
O101 .250 .110 .6998 |
|
O102 .350 .360 .7150 |
|
O103 .220 .110 .8001 |
|
O104 .000 .350 .7830 |
|
O105 .759 .234 .4994 |
|
O106 .005 .346 .6150 |
|
O107 .320 .000 .9200 |
|
O108 .305 .330 .8862 |
|
O109 .020 .360 .7500 |
|
O110 .360 -.030 .8870 |
|
O111 .240 .140 .9400 |
|
O112 .206 .406 .5667 |
|
O113 .090 .560 .5640 |
|
O114 .319 .389 .7900 |
|
O115 .216 .393 .6600 |
|
O116 .320 .340 .9464 |
|
O117 .340 .380 .6450 |
|
O118 .120 .240 .0290 |
|
O119 .410 .180 -.0037 |
|
O120 .110 .240 .9324 |
|
Ca1 0 0 .2780 .5 |
|
Ca2 0 0 .2850 .5 |
|
Ca3 0 0 .0413 .5 |
|
Ca4 0 0 .0300 .5 |
|
Ca5 0 0 .4607 |
|
Ca6 0 0 .7061 .5 |
|
Ca7 0 0 .7200 .5 |
|
Ca8 0 0 .9424 |
|
Ca9 0 0 .1287 |
|
Ca10 0 0 .3583 .3333 |
|
Ca11 0 0 .3660 .3333 |
|
Ca12 0 0 .3500 .3333 |
|
Ca13 0 0 .1978 .5 |
|
Ca14 0 0 .2050 .5 |
|
Ca15 0 0 .8094 |
|
Ca16 0 0 .5297 |
|
Ca17 0 0 .6019 .5 |
|
Ca18 0 0 .6170 .5 |
|
Ca19 1/3 2/3 .1564 |
|
Ca20 1/3 2/3 .3284 .5 |
|
Ca21 1/3 2/3 .3200 .5 |
|
Ca22 1/3 2/3 .4250 |
|
Ca23 1/3 2/3 .0688 |
|
Ca24 1/3 2/3 .5703 .5 |
|
Ca25 1/3 2/3 .5750 .5 |
|
Ca26 1/3 2/3 .9542 .5 |
|
Ca27 1/3 2/3 .9730 .5 |
|
Ca28 1/3 2/3 .2230 .5 |
|
Ca29 1/3 2/3 .2460 .5 |
|
Ca30 1/3 2/3 .8696 |
|
Ca31 1/3 2/3 .6700 |
|
Ca32 1/3 2/3 .7600 .5 |
|
Ca33 1/3 2/3 .7800 .5 |
|
Ca34 2/3 .3333 .3892 |
|
Ca35 2/3 .3333 .0900 .5 |
|
Ca36 2/3 .3333 .1000 .5 |
|
Ca37 2/3 .3333 .0000 |
|
Ca38 2/3 .3333 .4915 .5 |
|
Ca39 2/3 .3333 .4820 .5 |
|
Ca40 2/3 .3333 .2950 |
|
Ca41 2/3 .3333 .7291 .5 |
|
Ca42 2/3 .3333 .7450 .5 |
|
Ca43 2/3 .3333 .9009 .5 |
|
Ca44 2/3 .3333 .9100 .5 |
|
Ca45 2/3 .3333 .6355 |
|
Ca46 2/3 .3333 .8350 |
|
Ca47 .0095 .0491 .2001 |
|
Ca48 .2188 .0388 .2974 |
|
K1 .423 .208 .1665 |
|
K2 .146 .296 .3999 |
|
K3 .224 .109 .0646 |
|
Na1 .150 .073 .2324 |
|
Na2 .493 .511 .3686 |
|
Na3 .405 .206 .9640 |
|
Na4 .300 .158 .5652 |
|
Na5 .350 .177 .4329 |
|
Na6 -.003 .496 .2670 |
|
Na7 -.003 .493 .1341 |
|
S1 2/3 1/3 .5912 |
|
O121 2/3 1/3 .6100 |
|
O122 .600 .200 .5860 |
|
S2 2/3 1/3 .7956 |
|
O123 2/3 1/3 .7756 |
|
O124 .6067 .3833 .8056 |
|
S3 0 0 .8950 |
|
O125 0 0 .9150 |
|
O126 .070 .140 .8890 |
|
S4 2/3 1/3 .4266 |
|
O127 2/3 1/3 .4466 |
|
O128 .620 .410 .4300 |
|
S5 2/3 1/3 .9519 |
|
O129 2/3 1/3 .9719 |
|
O130 .606 .383 .9419 |
|
S6 1/3 2/3 .4703 |
|
O131 1/3 2/3 .4503 |
|
O132 .390 .620 .4800 |
|
S7 1/3 2/3 .6189 |
|
O133 1/3 2/3 .6389 |
|
O134 .390 .620 .6100 |
|
S8 2/3 1/3 .5363 |
|
O135 2/3 1/3 .5173 |
|
O136 .607 .383 .5463 |
|
S9 2/3 1/3 .3400 |
|
O137 2/3 1/3 .3600 |
|
O138 .607 .383 .3300 |
|
S10 0 0 .4073 |
|
O139 0 0 .4273 |
|
O140 .140 .070 .3983 |
|
S11 1/3 2/3 .9159 |
|
O141 1/3 2/3 .8960 |
|
O142 .390 .620 .9260 |
|
S12 1/3 2/3 .5282 |
|
O143 1/3 2/3 .5080 |
|
O144 .390 .620 .5380 |
|
S13 1/3 2/3 .3756 |
|
O145 1/3 2/3 .3956 |
|
O146 .390 .620 .3650 |
|
S14 2/3 1/3 .1383 |
|
O147 .600 .200 .1280 |
|
O148 2/3 1/3 .1580 |
|
S15 1/3 2/3 .0247 |
|
O149 .390 .620 .0350 |
|
O150 1/3 2/3 .0050 |
|
S16 2/3 1/3 .2492 |
|
O151 2/3 1/3 .2690 |
|
O152 .600 .200 .2400 |
|
S17 1/3 2/3 .1100 |
|
O153 1/3 2/3 .1300 |
|
O154 .390 .620 .1000 |
|
S18 1/3 2/3 .7100 |
|
O155 1/3 2/3 .7300 |
|
O156 .390 .620 .7000 |
|
S19 2/3 1/3 .6886 |
|
O157 2/3 1/3 .6686 |
|
O158 .606 .383 .7006 |
|
S20 1/3 2/3 .8247 |
|
O159 1/3 2/3 .8450 |
|
O160 .390 .620 .8157 |
|
S21 2/3 1/3 .0492 |
|
O161 2/3 1/3 .0302 |
|
O162 .607 .383 .0592 |
|
S22 0 0 .0893 |
|
O163 0 0 .0693 |
|
O164 .100 .075 .1000 |
|
S23 0 0 .6593 |
|
O165 0 0 .6793 |
|
O166 .140 .070 .6503 |
|
S24 0 0 .7593 |
|
O167 0 0 .7793 |
|
O168 .140 .070 .7503 |
|
S25 0 0 .8553 |
|
O169 0 0 .8360 |
|
O170 .100 .080 .8650 |
|
S26 2/3 1/3 .1900 |
|
O171 2/3 1/3 .2100 |
|
O172 .600 .200 .1820 |
|
Cl1 1/3 2/3 .2850 |
|
Cl2 0 0 .3160 |
|
Cl3 0 0 .9700 |
|
Wat1 2/3 1/3 .8700 |
|
Wat2 1/3 2/3 .1900 |
|
Wat3 0 0 .1621 |
|
Wat4 0 0 .2500 |
|
Wat5 0 0 .4921 |
|
Wat6 0 0 .5621 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
|
| |
