data_global
_chemical_name_mineral 'Scorodite'
loop_
_publ_author_name
'Xu Y'
'Zhou G P'
'Zheng X F'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 63 
_journal_year 2007
_journal_page_first i67
_journal_page_last i69
_publ_section_title
;
 Redetermination of iron(III) arsenate dihydrate
;
_database_code_amcsd 0010474
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'As Fe O6 H4'
_cell_length_a 8.942
_cell_length_b 10.075
_cell_length_c 10.339
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 931.447
_exptl_crystal_density_diffrn      3.292
_symmetry_space_group_name_H-M 'P b c a'
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,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+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
As   0.03548   0.13613   0.15181   0.00784
Fe   0.14664  -0.18243   0.12664   0.00875
O1   0.00690  -0.02950   0.14280   0.01090
O2   0.21390   0.16540   0.10930   0.01290
O3   0.00370   0.19510   0.30120   0.01230
O4  -0.08340   0.21590   0.05110   0.01390
O1W   0.22930  -0.11750   0.30040   0.01430
H1A   0.18900  -0.15300   0.36500   0.02100
H1B   0.32100  -0.10800   0.31900   0.02100
O2W   0.32850  -0.07010   0.05470   0.01810
H2A   0.35900  -0.09300  -0.01800   0.02700
H2B   0.31500   0.01200   0.06300   0.02700
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
As 0.00820 0.00610 0.00920 0.00017 0.00019 -0.00045
Fe 0.00910 0.00760 0.00960 0.00010 0.00010 -0.00020
O1 0.00990 0.00580 0.01700 0.00020 0.00170 0.00000
O2 0.01010 0.00960 0.01900 -0.00210 0.00310 -0.00220
O3 0.01670 0.01060 0.00980 0.00160 -0.00010 -0.00270
O4 0.01650 0.01290 0.01210 0.00550 -0.00480 -0.00220
O1W 0.01210 0.01770 0.01320 -0.00340 -0.00140 0.00120
O2W 0.02150 0.00830 0.02460 -0.00040 0.00690 0.00020