data_global
_chemical_name_mineral 'Pseudojohannite'
loop_
_publ_author_name
'Plasil J'
'Fejfarova K'
'Wallwork K S'
'Dusek M'
'Skoda R'
'Sejkora J'
'Cejka J'
'Veselovsky F'
'Hlousek J'
'Meisser N'
'Brugger J'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 1796
_journal_page_last 1803
_publ_section_title
;
 Crystal structure of pseudojohannite, with a revised formula,
 Cu3(OH)2[(UO2)4O4(SO4)2](H2O)12
;
_database_code_amcsd 0019492
_chemical_compound_source 'White Canyon, Utah, USA'
_chemical_formula_sum 'U4 Cu2.937 S2 (O34 H26)'
_cell_length_a 8.6744
_cell_length_b 8.8692
_cell_length_c 10.0090
_cell_angle_alpha 72.105
_cell_angle_beta 70.544
_cell_angle_gamma 76.035
_cell_volume 682.606
_exptl_crystal_density_diffrn      4.313
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,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
U1   0.42802   0.34306   0.46462   1.00000   0.00770
U2   0.09013   0.67616   0.47194   1.00000   0.00830
Cu1   0.50000   0.00000   0.00000   0.98300   0.01450
Cu2  -0.00720   0.16840  -0.00690   0.97700   0.01670
S   0.75020   0.00370   0.49540   1.00000   0.01030
Wat1   0.57090   0.07860   0.12900   1.00000   0.01700
O2   0.35160   0.59170   0.49810   1.00000   0.01200
O-H3  -0.11830  -0.01300   0.11890   1.00000   0.01800
Wat4   0.20560   0.11780   0.11580   1.00000   0.02400
O5   0.15050   0.40830   0.50510   1.00000   0.01000
O6   0.47960   0.42530   0.26920   1.00000   0.01600
Wat7   0.31100   0.42000   0.06200   1.00000   0.04000
O8   0.38040   0.23600   0.65850   1.00000   0.01400
Wat9   0.47540  -0.21400   0.13740   1.00000   0.01900
Wat10  -0.16000   0.32100   0.10130   1.00000   0.03100
O11   0.16210   0.70360   0.27550   1.00000   0.01600
O12   0.66570   0.13260   0.39820   1.00000   0.01600
Wat13   0.10130   0.34920  -0.14710   1.00000   0.02400
O14   0.01560   0.67250   0.66400   1.00000   0.01900
O15   0.79320   0.07260   0.59310   1.00000   0.01500
O16   0.64280  -0.11500   0.59130   1.00000   0.01300
O17   0.89840  -0.07640   0.40470   1.00000   0.01400
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
U1 0.00640 0.00660 0.01050 -0.00200 -0.00280 -0.00130
U2 0.00620 0.00640 0.01250 -0.00230 -0.00300 -0.00110
Cu1 0.01800 0.01400 0.01200 0.00110 -0.00630 -0.00520
Cu2 0.01430 0.01650 0.01610 -0.00440 0.00030 -0.00270
S 0.00800 0.00900 0.01600 -0.00500 -0.00400 -0.00190
Wat1 0.02600 0.01700 0.01400 -0.00500 -0.01000 -0.00300
O-H3 0.01000 0.02500 0.01800 -0.00900 -0.00100 -0.00200
Wat4 0.02300 0.02500 0.02200 -0.00500 -0.00700 -0.00300
O6 0.02100 0.01300 0.01100 0.00200 -0.00400 -0.00600
Wat7 0.04200 0.03400 0.04600 -0.00700 -0.02200 0.00000
O8 0.01500 0.01400 0.01100 -0.00100 -0.00400 -0.00400
Wat9 0.02100 0.01600 0.01800 0.00200 -0.00400 -0.01100
Wat10 0.03300 0.02800 0.02400 -0.01200 0.00500 -0.00400
O11 0.01700 0.01500 0.01600 -0.00500 -0.00400 0.00000
Wat13 0.02300 0.02000 0.02500 -0.00400 -0.00100 -0.00500
O14 0.01300 0.02500 0.01700 -0.00500 -0.00200 0.00000