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