Boracite
Dowty E, Clark J R
Zeitschrift fur Kristallographie 138 (1973) 64-99
Crystal-structure refinements for orthorhombic boracite,
Mg3B7O13Cl, and a trigonal, iron-rich analogue
Locality: Solvayshall, Roschwitz, Germany
Note: [.25 .25 0] added to all atoms to move origin to screw axis
_database_code_amcsd 0010744
8.5496 8.5496 12.0910 90 90 90 Pca2_1
atom     x     y     z Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Mg1  .2417 .7488 .4770  .59  .0015  .0013  .0016 -.00005  .00006  -.0002
Mg2  .4851 .9704 .2537  .62  .0023  .0021  .0010   .0009  .00003  -.0002
Mg3  .4850 .5284 .2514  .59  .0024  .0021  .0008  -.0009   .0002  -.0001
B11  .4982 .9983 .5018  .26  .0012  .0007  .0004   .0004  -.0004  -.0003
B12  .2560 .2487 .2488  .43  .0012  .0012  .0010  -.0003  -.0004   .0003
B13  .4981 .5023 .5016  .46  .0017  .0013  .0011   .0000   .0001   .0002
B21  .2523 .4037 .4202  .46  .0011  .0007  .0015   .0002   .0001   .0007
B22  .2535 .0964 .4224  .50  .0022  .0013  .0000   .0000  -.0003   .0005
B23  .4053 .2499 .5735  .50  .0014  .0013  .0002   .0007   .0001  -.0005
B3   .5472 .7500 .6012  .51  .0021  .0012  .0010   .0001  -.0005   .0001
O1   .2673 .2493 .4914  .40  .0015  .0008  .0009   .0004  -.0003  -.0002
O21  .3324 .9718 .4794  .34  .0007  .0013  .0007  -.0002  -.0002  -.0002
O22  .4106 .4607 .4019  .39  .0015  .0018  .0004  -.0003   .0003   .0002
O23  .3289 .1253 .3156  .41  .0013  .0014  .0008   .0002   .0000   .0002
O24  .1643 .5201 .4813  .41  .0013  .0011  .0009  -.0001  -.0001  -.0003
O25  .0896 .0572 .4059  .44  .0008  .0013  .0012  -.0004   .0000   .0001
O26  .1770 .3653 .3172  .50  .0017  .0015  .0010   .0005  -.0002  -.0002
O27  .3830 .3301 .1865  .38  .0018  .0014  .0004  -.0005   .0003  -.0003
O28  .5385 .9113 .6066  .52  .0019  .0006  .0014   .0003   .0000   .0002
O29  .5337 .1629 .5226  .29  .0017  .0008  .0002  -.0001   .0001  -.0003
O210 .3609 .1743 .6764  .33  .0016  .0010  .0004   .0004   .0000   .0001
O211 .4504 .4097 .5965  .35  .0016  .0011  .0005  -.0001  -.0001   .0000
O212 .4575 .6706 .5261  .45  .0017  .0010  .0009   .0000  -.0004  -.0001
Cl   .2741 .7494 .2618  .92  .0035  .0028  .0016  .00006  .00008 -.00006