data_global
_chemical_name_mineral 'Hodgesmithite'
loop_
_publ_author_name
'Elliott P'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 75 
_journal_year 2019
_journal_page_first 1069
_journal_page_last 1075
_publ_section_title
;
 Hodgesmithite, (Cu,Zn)6Zn(SO4)2(OH)10*3H2O, a new copper zinc sulfate mineral
 with a unique, decorated, interrupted-sheet structure
;
_database_code_amcsd 0021214
_chemical_compound_source 'Broken Hill, New South Wales, Australia'
_chemical_formula_sum 'Cu5.76 Zn S2 O21 H16'
_cell_length_a 8.1905
_cell_length_b 8.1905
_cell_length_c 7.0990
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 412.428
_exptl_crystal_density_diffrn      3.413
_symmetry_space_group_name_H-M 'P 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,x-y,z'
  '-x+y,-x,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
Cu1   0.37307   0.46800   0.21533   0.96800   0.01230
Cu2   0.24679   0.05639   0.21189   0.95200   0.01180
Zn   0.66667   0.33333   0.97881   1.00000   0.01160
S1   0.66667   0.33333   0.48070   1.00000   0.01690
S2   0.00000   0.00000   0.79110   1.00000   0.01280
O1   0.51840   0.14230   0.41490   1.00000   0.02870
O2   0.66667   0.33333   0.69530   1.00000   0.02700
O3   0.17970   0.16080   0.72380   1.00000   0.02010
O4   0.00000   0.00000   0.00060   1.00000   0.01530
O-H1   0.41340   0.28170   0.05210   1.00000   0.01590
O-H2   0.11190   0.42490   0.08720   1.00000   0.01670
O-H3   0.17720   0.22760   0.34030   1.00000   0.01550
O-H4   0.33333   0.66667   0.35400   1.00000   0.01800
Wat   0.11110   0.50560   0.71580   1.00000   0.03450
H1   0.34900   0.25600  -0.06200   1.00000   0.05000
H2   0.12300   0.44300  -0.03900   1.00000   0.05000
H3   0.18300   0.20100   0.45800   1.00000   0.05000
H4   0.33333   0.66667   0.48800   1.00000   0.05000
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
Cu1 0.00950 0.00880 0.01820 0.00430 -0.00010 -0.00019
Cu2 0.01010 0.00840 0.01630 0.00420 -0.00010 0.00050
Zn 0.00910 0.00910 0.01660 0.00460 0.00000 0.00000
S1 0.01490 0.01490 0.02070 0.00750 0.00000 0.00000
S2 0.01230 0.01230 0.01380 0.00620 0.00000 0.00000
O1 0.02600 0.03100 0.03200 0.01600 0.00000 0.00300
O2 0.02800 0.02800 0.02500 0.01400 0.00000 0.00000
O3 0.01720 0.01830 0.02110 0.00610 0.00130 0.00190
O4 0.01800 0.01800 0.01000 0.00890 0.00000 0.00000
O-H1 0.01110 0.01350 0.02300 0.00600 0.00200 0.00270
O-H2 0.01660 0.01370 0.02000 0.00790 0.00130 0.00090
O-H3 0.01100 0.01800 0.01800 0.00740 -0.00040 -0.00100
O-H4 0.01700 0.01700 0.02000 0.00860 0.00000 0.00000
Wat 0.02200 0.03700 0.02800 0.00300 -0.00110 0.00200