Perraultite
Yamnova N A, Egorov-Tismenko Y K, Pekov I V
Crystallography Reports 43 (1998) 401-410
Crystal structure of perraultite from the coastal region of the Sea of Azov
Locality: Sea of Azov, Mariupol massif, Ukraine
_database_code_amcsd 0012356
10.731 13.841 20.845 90 95.06 90 C2
atom     x     y     z occ Biso
BaA1     0 .0265     0      .68
BaA2     0 .5666     0  .5  .70
KA2      0 .5666     0  .4  .70
BaA3 .7603 .7809 .4996  .5  .93
KA3  .7603 .7809 .4996  .4  .93
NaA4     0  .542    .5      .70
NaA5     0  .036    .5  .5  .97
CaA5     0  .036    .5  .5  .97
NaA6  .252  .776 .0025 .75  .88
CaA6  .252  .776 .0025 .25  .88
FeM1 .8729 .0344 .2554     1.43
MnM2 .8759 .2712 .2446     1.46
FeM3 .8776 .5252 .2558      .97
MnM4 .8735 .7768 .2447  .8  .77
ZrM4 .8735 .7768 .2447 .15  .77
FeM4 .8735 .7768 .2447 .05  .77
MnM5 .1236 .4158 .2533  .9 1.35
FeM6 .1194 .8963 .2422      .65
MnM7 .1214 .1487 .2470      .44
MnM8 .1227 .6536 .2498      .97
Ti1  .7420 .0102 .4041      .90
Ti2  .7229 .5433 .3972      .70
Ti3  .0157 .2512 .1016 .92  .32
Nb3  .0157 .2512 .1016 .08  .32
Ti4  .0151 .7930 .1014 .92  .19
Nb4  .0151 .7930 .1014 .08  .19
Si1  .9739 .1739 .3803      1.0
Si2  .9799 .6550 .3797      1.2
Si3  .2587 .4184 .1174       .6
Si4  .2890 .9246 .1201       .9
Si5   .280 .1364 .1204       .7
Si6   .255 .6332 .1195      1.5
Si7   .984 .3977 .3847       .8
Si8   .980 .8808 .3788      1.0
OH1      0  .799     0       .8
OH2   .034  .023 .2058  .5  1.2
F2    .034  .023 .2058  .5  1.2
OH3   .200  .791 .2933  .5  1.3
F3    .200  .791 .2933  .5  1.3
O4    .971  .398 .3049       .8
OH5      0  .235     0      1.1
O6    .267  .409  .195      1.2
O7    .967 .1565 .3051      1.3
O8    .285  .649  .196       .5
O9    .297  .137  .202      1.5
O10   .152  .893  .087      1.2
O11   .391 .3907 .0857      1.3
O12   .967  .644  .298      1.5
O13   .290 .9073 .1978      1.4
OH14  .039  .537 .2062  .5  1.9
F14   .039  .537 .2062  .5  1.9
O15   .962  .898 .3026       .8
OH16 .7652 .0084 .5030       .5
OH17  .717  .779 .2963  .5  1.2
F17   .717  .779 .2963  .5  1.2
O18   .383 .2045 .0840      1.0
O19   .726  .031 .3084      1.4
O20   .024  .791 .1831      1.0
O21   .144  .700 .0847       .9
O22   .033  .268 .1899       .5
O23   .710  .523 .3133      1.4
O24   .327  .027 .1000       .6
O25   .854  .644 .4197      1.7
O26   .606  .955 .4159      1.6
O27   .123  .633 .4203      1.5
O28   .857  .894 .4164      1.2
O29   .378  .843 .0878      1.6
O30   .887  .105 .4154      2.3
O31   .092  .107 .4136      1.6
O32   .603  .437 .4139      1.7
O33   .148 .3460 .0855       .6
O34   .137 .1516 .0872       .4
O35   .867  .451 .4133       .6
O36   .209  .523 .0981      1.2
O37   .036  .282 .3988      1.9
O38   .022  .768 .4005      1.8
O39   .390  .649 .0886      1.1