data_global
_chemical_name_mineral 'Isselite'
loop_
_publ_author_name
'Biagioni C'
'Belmonte D'
'Carbone C'
'Cabella R'
'Demitri N'
'Perchiazzi N'
'Kampf A R'
'Bosi F'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 84 
_journal_year 2020
_journal_page_first 653
_journal_page_last 661
_publ_section_title
;
 Isselite, Cu6(SO4)(OH)10(H2O)4*H2O, a new mineral species from Eastern Liguria, Italy
;
_database_code_amcsd 0020916
_chemical_compound_source 'Lagoscuro mine, Italy'
_chemical_formula_sum 'Cu6 S (O19 H20)'
_cell_length_a 6.8070
_cell_length_b 5.8970
_cell_length_c 20.653
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 829.030
_exptl_crystal_density_diffrn      2.954
_symmetry_space_group_name_H-M 'P m n 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,-y,1/2+z'
  '-x,y,z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1   0.00000   0.03150   0.01412   0.02490
Cu2   0.00000   0.52350   0.00062   0.02390
Cu3   0.50000   0.85390   0.22094   0.02280
Cu4   0.24886   0.68698   0.11180   0.02290
Cu5   0.50000   0.34470   0.20795   0.02270
S   0.50000   0.92760   0.88577   0.03450
O-H1   0.50000   0.84120   0.11340   0.02800
O-H2   0.00000   0.53100   0.10930   0.02640
O-H3   0.31170   0.59600   0.20080   0.02370
O-H4   0.30640   0.10760   0.22130   0.02680
O-H5   0.18650   0.78020   0.02360   0.02420
O-H6   0.19400   0.27010   0.00030   0.02880
Wat7   0.50000   0.80400   0.32520   0.05400
Wat8   0.00000   0.61200   0.89580   0.05400
O9   0.50000   0.81400   0.94810   0.04100
O10   0.50000   0.17200   0.89310   0.05900
O11   0.32800   0.85800   0.85040   0.09600
Wat12   0.00000   0.06700   0.14070   0.03400
Wat13   0.50000   0.30600   0.08400   0.03600
Wat14   0.00000   0.56300   0.28370   0.03700
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 0.02150 0.02170 0.03150 0.00000 0.00000 0.00170
Cu2 0.02190 0.02210 0.02770 0.00000 0.00000 0.00100
Cu3 0.02170 0.02040 0.02640 0.00000 0.00000 -0.00030
Cu4 0.01930 0.02460 0.02490 -0.00170 -0.00140 0.00220
Cu5 0.02070 0.01980 0.02750 0.00000 0.00000 0.00200
S 0.04200 0.03620 0.02530 0.00000 0.00000 0.00040
O-H1 0.01900 0.02700 0.03900 0.00000 0.00000 0.00800
O-H2 0.02100 0.02200 0.03600 0.00000 0.00000 0.00200
O-H3 0.02300 0.02500 0.02300 0.00200 -0.00100 0.00200
O-H4 0.02400 0.02400 0.03300 0.00100 0.00800 0.00500
O-H5 0.01800 0.02800 0.02700 0.00100 0.00400 0.00400
O-H6 0.02700 0.02200 0.03700 0.00100 0.00200 0.00000
Wat7 0.06600 0.04800 0.04800 0.00000 0.00000 0.00000
Wat8 0.05200 0.05100 0.05900 0.00000 0.00000 -0.01000
O9 0.02100 0.06400 0.03800 0.00000 0.00000 0.00700
O10 0.11200 0.02500 0.03900 0.00000 0.00000 -0.00200
O11 0.10600 0.11500 0.06800 -0.05500 -0.05400 0.03000
Wat12 0.03700 0.03200 0.03300 0.00000 0.00000 0.00100
Wat13 0.04000 0.03700 0.03100 0.00000 0.00000 -0.00200
Wat14 0.03800 0.03900 0.03400 0.00000 0.00000 -0.00100