Philipsburgite
Krivovichev S V, Zhitova E S, Ismagilova R M, Zolotarev A A
Physics and Chemistry of Minerals 45 (2018) 917-923
Site-selective As-P substitution and hydrogen bonding in the crystal structure
of philipsburgite, Cu5Zn((As,P)O4)2(OH)6*H2O
Note: T = 100 K
Locality: Middle Pit, Gold Hill mine, Tooele Co., Utah, USA
_database_code_amcsd 0020989
12.385 9.261 10.770 90 97.10 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)
Cu1  .31992 .41702 .19247      .00643  .0125  .0031  .0034  .0014 -.0001  .0002
Cu2  .28005 .26508 .45293      .00719  .0124  .0027  .0055 -.0002 -.0027  .0008
Cu3  .32283 .58624 .44702      .00495  .0088  .0023  .0033 -.0004 -.0014  .0001
Cu4  .32320 .76244 .19462      .00489  .0084  .0028  .0034 -.0007  .0001 -.0007
Cu5  .30868 .93176 .43570      .00465  .0069  .0033  .0036 -.0007 -.0001 -.0009
Zn1  .03412 .09389 .33329      .01493  .0088  .0222  .0135 -.0002  .0003  .0023
As1  .04327 .27307 .09865 .628  .0145  .0084  .0207  .0137  .0001 -.0019 -.0002
P1   .04327 .27307 .09865 .372  .0145  .0084  .0207  .0137  .0001 -.0019 -.0002
As2  .43101 .09145 .20394      .00472  .0064  .0032  .0042 -.0003 -.0009 -.0002
Oh1   .2428  .4352  .3413       .0081   .007   .011  .0049  .0014 -.0042  .0029
O2    .4342  .5832  .2901       .0056   .004   .004  .0087  .0000  .0021 -.0022
Oh3   .2493  .5890  .1014       .0080   .009   .007  .0078 -.0007  .0000 -.0009
Oh4   .3752  .3962  .0292       .0047   .004   .004  .0048 -.0008 -.0026  .0012
O5    .1631  .2094  .0957       .0181   .012   .029   .013  -.001 -.0017  -.005
O6    .3919  .2433  .2711       .0070   .012   .002  .0056  .0030 -.0035  .0031
O7    .3758  .4123  .5497       .0074   .013   .003  .0054  .0014 -.0020 -.0005
Oh8   .1912  .1143  .3567       .0098   .005   .014   .010 -.0013  .0017  .0022
Oh9   .2512  .7524  .3491       .0063   .010   .004  .0043 -.0029  .0013 -.0030
Oh10  .4063  .7263  .5529       .0069   .010   .006  .0053  .0001  .0002  .0019
OW11  .1830  .5928  .5881       .0132   .016   .010   .012   .003 -.0014  .0038
O12   .3881 -.0550  .2821       .0066   .008   .004  .0073 -.0031 -.0011  .0026
O13   .0575  .4274  .1699        .052
O14  -.0237  .2930 -.0387       .0312
O15  -.0312  .1700  .1719       .0316
HW1A  .1216  .6402  .5778        .020
HW1B  .1737  .5144  .6305        .020
H1     .169   .467   .322        .047
H3     .178   .606   .125        .047
H4     .451   .377   .036        .047
H8     .219   .142   .282        .047
H9     .176   .743   .358        .047
H10    .474   .695   .596        .047