Bariopharmacoalumite Grey I E, Mumme W G, Price J R, Mills S J, Macrae C M, Favreau G Mineralogical Magazine 78 (2014) 851-860 BaCu ordering in bariopharmacoalumite-Q2a2b2c from Cap Garonne, France Locality: South mine, Cap Garonne, France _database_code_amcsd 0020526 15.405 15.405 15.553 90 90 90 I-42m atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Ba1 0 0 .25014 .812 .0182 .0154 .0154 .0238 -.0005 0 0 Ba2 .2525 .5 0 .042 .060 Ba3 .2520 .5 .5 .042 .060 Cu .5 0 .3637 .100 .073 As1 .24522 .24522 -.0006 .945 .0223 .0235 .0235 .0198 -.0147 -.0032 -.0032 Al1 .24522 .24522 -.0006 .055 .0223 .0235 .0235 .0198 -.0147 -.0032 -.0032 As2 .00045 .25021 .25502 .945 .0207 .0148 .0220 .0251 .0010 .0003 -.0004 Al2 .00045 .25021 .25502 .055 .0207 .0148 .0220 .0251 .0010 .0003 -.0004 Al3 .3212 .3212 .3169 .0193 .0175 .0175 .023 -.0010 .0016 .0016 Al4 .8187 .3223 .3203 .0192 .0157 .0139 .0278 .0007 -.0005 -.0011 Al5 .8175 .8175 .3222 .0194 .0162 .0162 .026 -.0006 .0036 .0036 O1A .3179 .3179 .4358 .029 .029 .029 .029 -.020 .004 .004 O1B .8091 .3190 .4386 .0254 .029 .019 .028 .006 .000 -.005 O1C .8104 .8104 .4399 .031 .035 .035 .023 -.024 .000 .000 O2A .3182 .4399 .3059 .0225 .026 .018 .023 .001 -.002 .002 O2B .8146 .4401 .3094 .0290 .029 .022 .036 .005 -.007 .000 O2C .3138 .9386 .3178 .0285 .035 .019 .031 .005 -.013 .001 O2D .8144 .9368 .3165 .0271 .032 .016 .034 .001 -.009 .002 OH3A .1919 .1919 .1956 .019 .019 .019 .019 -.004 .003 .003 OH3B .6946 .1928 .1925 .0211 .021 .013 .030 -.004 -.001 -.001 OH3C .6946 .6946 .1894 .027 .027 .027 .026 -.003 .003 .003 O4 .5 0 .25 .100 .073 O5 .5 0 .5 .100 .073 Wat1A .0847 .0847 .6133 .034 Wat1B .5844 .5844 .6153 .031 Wat1C .5789 .1392 .5721 .54 .069 Wat1D .5770 .0900 .6180 .46 .069 Wat2A .3077 .5 0 .81 .0302 Wat2B .3094 .5 .5 .81 .0302 Wat3 0 0 0 .21 .06