data_global
_chemical_name_mineral 'Chalcoalumite'
loop_
_publ_author_name
'Hawthorne F C'
'Cooper M A'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 77 
_journal_year 2013
_journal_page_first 2901
_journal_page_last 2912
_publ_section_title
;
 The crystal structure of chalcoalumite: mechanisms of Jahn-Teller-driven
 distortion in [6]Cu2+-containing oxysalts
;
_database_code_amcsd 0019969
_chemical_compound_source 'Bisbee, Arizona, USA'
_chemical_formula_sum 'Cu Al4 S O19.483 H18.966'
_cell_length_a 10.228
_cell_length_b 8.929
_cell_length_c 17.098
_cell_angle_alpha 90
_cell_angle_beta 95.800
_cell_angle_gamma 90
_cell_volume 1553.495
_exptl_crystal_density_diffrn      2.285
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu   0.74871   0.50020   0.49406   1.00000   0.01027
Al1   0.00286   0.32667   0.50357   1.00000   0.00993
Al2   0.49758   0.67520   0.50148   1.00000   0.01061
Al3   0.25324   0.16052   0.49944   1.00000   0.01033
Al4   0.24511  -0.15945   0.49702   1.00000   0.01109
S   0.48868   0.10515   0.74290   1.00000   0.01769
O1   0.58554   0.50007   0.55216   1.00000   0.01160
O2   0.91756   0.49687   0.44494   1.00000   0.01020
O3   0.65339   0.32353   0.44067   1.00000   0.01290
O4   0.85631   0.31444   0.56145   1.00000   0.01360
O5   0.11276   0.19553   0.56067   1.00000   0.01270
O6   0.18188   0.00447   0.43737   1.00000   0.01360
O7   0.64111   0.68906   0.44022   1.00000   0.01150
O8   0.84633   0.67318   0.55416   1.00000   0.01160
O9  -0.10271   0.19348   0.44411   1.00000   0.01270
O10   0.60574   0.80479   0.56145   1.00000   0.01310
O11   0.38867  -0.19697   0.44224   1.00000   0.01320
O12   0.31366  -0.00303   0.55849   1.00000   0.01350
O13   0.52462   0.02155   0.67381   1.00000   0.02290
O14   0.91716   0.49570   0.29136   1.00000   0.03470
O15   0.60893   0.16165   0.78789   1.00000   0.03150
O16   0.40475   0.23331   0.71722   1.00000   0.03090
O17  -0.15408  -0.22030   0.21994   1.00000   0.03130
Wat18   0.72380   0.40460   0.69410   0.69700   0.04730
Wat18A   0.84270   0.26560   0.72170   0.35000   0.06900
Wat18B   0.66120   0.50600   0.70440   0.43600   0.12600
O19  -0.03130   0.01001   0.31308   1.00000   0.03440
H1  -0.24440  -0.22100   0.23400   1.00000   0.10100
H2  -0.12400  -0.32260   0.23200   1.00000   0.09300
H5  -0.04600   0.09930   0.28000   1.00000   0.04500
H6  -0.06300  -0.07500   0.28050   1.00000   0.07900
H7   0.61100   0.49500   0.60890   1.00000   0.04500
H8   0.91300   0.49100   0.38751   1.00000   0.02900
H9   0.65200   0.31300   0.38360   1.00000   0.03300
H10   0.85500   0.32000   0.61900   1.00000   0.04400
H11   0.09700   0.12100   0.60070   1.00000   0.06300
H12   0.12200   0.01000   0.38900   1.00000   0.04500
H13   0.62400   0.70200   0.38320   1.00000   0.02600
H14   0.86200   0.66800   0.61160   1.00000   0.03200
H15  -0.08500   0.12800   0.40030   1.00000   0.05600
H16   0.59000   0.86900   0.60600   1.00000   0.05100
H17   0.40600  -0.13500   0.39720   1.00000   0.05600
H18   0.38200  -0.00500   0.60290   1.00000   0.05900
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.00500 0.00812 0.01797 -0.00049 0.00255 -0.00068
Al1 0.00550 0.00930 0.01510 -0.00034 0.00200 -0.00019
Al2 0.00570 0.00910 0.01730 0.00002 0.00222 0.00035
Al3 0.00690 0.00780 0.01650 -0.00023 0.00250 -0.00001
Al4 0.00720 0.00790 0.01870 -0.00053 0.00353 -0.00041
S 0.01837 0.02100 0.01360 -0.00112 0.00114 0.00011
O1 0.00890 0.01020 0.01540 -0.00050 0.00000 0.00020
O2 0.00810 0.01040 0.01210 -0.00060 0.00080 -0.00050
O3 0.00990 0.01310 0.01630 0.00120 0.00440 0.00200
O4 0.01060 0.01350 0.01770 -0.00450 0.00630 -0.00430
O5 0.00950 0.01280 0.01640 0.00170 0.00420 0.00420
O6 0.01070 0.00990 0.01950 -0.00060 -0.00280 -0.00050
O7 0.00890 0.01120 0.01480 -0.00250 0.00320 -0.00190
O8 0.00860 0.01290 0.01390 0.00150 0.00320 0.00200
O9 0.00910 0.01210 0.01760 -0.00210 0.00430 -0.00430
O10 0.00940 0.01250 0.01810 -0.00180 0.00450 -0.00460
O11 0.00840 0.01270 0.01930 0.00230 0.00490 0.00450
O12 0.01020 0.00940 0.02020 -0.00020 -0.00300 0.00040
O13 0.02690 0.02400 0.01840 0.00160 0.00540 -0.00150
O14 0.04560 0.04110 0.01890 0.01750 0.00990 0.00030
O15 0.02620 0.04130 0.02530 -0.00780 -0.00660 -0.00180
O16 0.03190 0.03220 0.02800 0.01240 0.00040 -0.00150
O17 0.02780 0.03170 0.03530 0.00210 0.00770 0.00200
Wat18 0.05300 0.05800 0.03210 -0.02250 0.00920 -0.00710
Wat18A 0.07100 0.09000 0.04400 -0.03300 0.00300 -0.00300
Wat18B 0.07300 0.27000 0.03600 -0.06500 0.01400 -0.01500
O19 0.04440 0.03150 0.02620 -0.00240 -0.00130 0.00200