data_global
_chemical_name_mineral 'Guildite'
loop_
_publ_author_name
'Wan C'
'Ghose S'
'Rossman G R'
_journal_name_full 'American Mineralogist'
_journal_volume 63 
_journal_year 1978
_journal_page_first 478
_journal_page_last 483
_publ_section_title
;
 Guildite, a layer structure with a ferric hydroxy-sulphate chain and its optical
 absorption spectra
 Note: OW2 y-coordinate changed in order to reproduce OW2 bond lengths
 Note: O6 z-coordinated change from .433 to .0433 to ensure SO4 group
;
_database_code_amcsd 0000661
_chemical_formula_sum 'Fe Cu S2 H4 O13'
_cell_length_a 9.786
_cell_length_b 7.134
_cell_length_c 7.263
_cell_angle_alpha 90
_cell_angle_beta 105.28
_cell_angle_gamma 90
_cell_volume 489.130
_exptl_crystal_density_diffrn      2.686
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe   0.00000   0.00000   0.00000   0.00988
Cu   0.34970   0.25000   0.62240   0.01583
S1   0.01800   0.25000   0.63620   0.00899
S2   0.70560   0.25000   0.88280   0.00937
H1   0.03500   0.25000   0.22900   0.06485
H2   0.73800   0.06100   0.44300   0.04433
H3   0.44500   0.25000   0.90200   0.04433
O1   0.11720   0.25000   0.51630   0.01456
O2   0.04890   0.08120   0.76120   0.01608
O3   0.87270   0.25000   0.52230   0.01684
O4   0.79440   0.07980   0.89030   0.01621
O5   0.59670   0.25000   0.70280   0.01532
O6   0.64360   0.25000   0.04330   0.02305
O-h   0.04870   0.25000   0.11480   0.00975
OW1   0.37310   0.25000   0.35480   0.06485
OW2   0.64980   0.47650   0.37730   0.05193
OW3   0.35490   0.25000   0.90390   0.04306