data_global
_chemical_name_mineral 'Scorodite'
loop_
_publ_author_name
'Hawthorne F C'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 32 
_journal_year 1976
_journal_page_first 2891
_journal_page_last 2892
_publ_section_title
;
 The hydrogen positions in scorodite
;
_database_code_amcsd 0018660
_chemical_compound_source 'not given'
_chemical_formula_sum 'Fe As O6 H4'
_cell_length_a 8.937
_cell_length_b 10.278
_cell_length_c 9.996
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 918.177
_exptl_crystal_density_diffrn      3.339
_symmetry_space_group_name_H-M 'P c a b'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2-z'
  '-x,1/2-y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-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   0.14680   0.12690   0.18230   0.02014
As   0.46460   0.15160   0.36360   0.01798
O1   0.49550   0.30120   0.30440   0.02318
O2   0.58310   0.05080   0.28300   0.02318
O3   0.28590   0.11020   0.33290   0.02558
O4   0.49510   0.14260   0.52930   0.02330
OW1   0.32820   0.55430   0.43050   0.02976
OW2   0.22770   0.80060   0.38360   0.02508
H1   0.37700   0.47600   0.39700   0.01900
H2   0.30100   0.53400   0.50100   0.01900
H3   0.15700   0.85400   0.29700   0.01900
H4   0.31000   0.81000   0.41800   0.01900
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
Fe 0.02104 0.01873 0.02075 0.00047 0.00091 0.00052
As 0.01821 0.01713 0.01873 0.00000 0.00045 0.00052
O1 0.02590 0.01820 0.02531 -0.00140 0.00091 0.00312
O2 0.02671 0.02034 0.02278 -0.00093 0.00724 0.00000
O3 0.01821 0.03318 0.02582 -0.00512 -0.00362 0.00156
O4 0.02185 0.02783 0.02075 0.00140 -0.00091 0.00104
OW1 0.03277 0.03211 0.02430 0.00233 -0.00091 0.00520
OW2 0.02145 0.02355 0.03037 0.00000 -0.00362 -0.00052