Bergenite
Locock A J, Burns P C
The Canadian Mineralogist 41 (2003) 91-101
The crystal structure of bergenite, a new geometrical isomer of the
phosphuranylite group
_database_code_amcsd 0005828
10.092 17.245 17.355 90 113.678 90 P2_1/c
atom         x     y      z  occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
U(1)     .3119 .3921  .6823      .012   .011   .006   .014   .001  -.002  -.001
U(2)     .3234 .6086  .6779      .013   .011   .007   .015   .000  -.001   .000
U(3)     .0002 .3929  .9942      .012   .008   .007   .017  -.001   .001   .000
U(4)         0   1/2    1/2      .016   .015   .011   .015   .001  -.002   .001
U(5)     .6382 .5023  .8603      .014   .010   .012   .016   .001   .001   .001
Ba(1)    .2494 .4880  .8786 .968 .026   .022   .019   .031  -.006   .006  -.004
Ca(1)    .2494 .4880  .8786 .032 .026   .022   .019   .031  -.006   .006  -.004
Ba(2)    .3888 .6584  .4582 .879 .024   .030   .015   .025   .001   .009  -.002
Ca(2)    .3888 .6584  .4582 .121 .024   .030   .015   .025   .001   .009  -.002
Ca(1)    .0538 .6942  .7974      .025   .030   .019   .029  -.008   .016  -.005
P(1)     .6278 .3099  .8703      .013   .007   .003   .019   .001  -.004   .000
P(2)     .6239 .6927  .8719      .014   .016   .002   .018  -.001   .001   .003
P(3)     .0352 .6885  .4729      .016   .014   .002   .021  -.002  -.003  -.001
O(1)     .2043 .5019  .6131      .019
O(2)     .4480 .5990  .6280      .025
O(3)     .4360 .3967  .6314      .033
O(4)     .0908 .4872  .4289      .034
O(5)     .1964 .3862  .7381      .021
O(6)     .7167 .5076  .7846      .034
O(7)     .5653 .5001  .9394      .022
O(8)     .6646 .2457  .8206      .013
O(9)     .1997 .6232  .7284      .025
O(10)    .6792 .7554  .8307      .016
O(11)    .5270 .6351  .8051      .020
O(12)    .8576 .4999  .9664      .021
O(13)   -.0998 .6350  .4430      .019
O(14)    .4101 .5018  .7635      .017
O(15)    .9747 .3862  .0906      .029
O(16)    .0050 .7569  .5179      .016
O(17)    .5064 .3623  .8113      .027
O(18)    .0265 .3996  .8984      .020
Wat(19)  .3159 .3322  .9160      .024
O(20)    .7534 .3692  .9070      .026
O(21)    .7463 .6389  .9280      .015
O(22)    .5912 .2769  .9389      .036
Wat(23)  .3016 .6498  .9093      .024
O(24)    .5425 .7262  .9207      .030
O(25)    .0821 .7139  .4042      .029
O(26)    .1529 .6373  .5384      .029
Wat(27) -.2083 .6712  .7411      .054
Wat(28) -.0199 .5349  .7490      .035
Wat(29) -.0588 .7430  .6558      .047
Wat(30)  .2215 .8029  .7858      .041
Wat(31)  .6613 .4891  .6064      .071
Wat(32) -.2998 .6375  .5629      .059