Whitlockite Calvo C, Gopal R American Mineralogist 60 (1975) 120-133 The crystal structure of whitlockite from the Palermo quarry _database_code_amcsd 0000445 10.330 10.330 37.103 90 90 120 R3c atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) Mg 0 0 0 .587 .0059 .0059 .0080 .0030 0 0 Fe 0 0 0 .413 .0059 .0059 .0080 .0030 0 0 Ca1 .2794 .1457 .5664 .0091 .0036 .0105 .0051 -.0004 -.0009 Ca2 .3871 .1794 .7687 .0095 .0075 .0102 .0042 -.0020 -.0007 Ca3 .2887 .1545 .6737 .0358 .0176 .0182 .0206 -.0119 -.0086 Ca4 0 0 .8125 .095 .019 P1 .3166 .1426 .8652 .0090 .0079 .0090 .0053 .0006 -.0001 P2 .3501 .1570 .9683 .0067 .0073 .0076 .0032 .0006 .0003 P3 0 0 .7547 .810 .010 P4 0 0 .7344 .190 .002 O1 .2728 .0910 .8261 .0230 .0220 .0115 .0138 .0011 .0009 O2 .2456 .2317 .8788 .0170 .0190 .0194 .0147 .0027 .0016 O3 .2729 .0014 .8874 .0110 .0060 .0117 .0023 -.0026 .0017 O4 .4889 .2417 .8698 .0070 .0080 .0225 .0032 -.0008 .0011 O5 .3991 .0475 .9550 .0110 .0160 .0129 .0095 -.0012 .0003 O6 .4158 .4034 .9476 .0120 .0080 .0205 .0022 .0030 .0044 O7 .1779 .0783 .9642 .0060 .0100 .0157 .0034 .0017 .0020 O8 .4013 .1951 .0080 .0230 .0160 .0087 .0122 -.0015 .0006 O9 0 0 .7982 .810 .038 O10 -.0192 .1309 .7422 .809 .012 O11 0 0 .6934 .190 .019 O12 -.0001 .1374 .7499 .191 .012