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