data_global
_chemical_name_mineral 'Scorodite'
loop_
_publ_author_name
'Kitahama K'
'Kiriyama R'
'Yoshihisa B'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 31 
_journal_year 1975
_journal_page_first 322
_journal_page_last 324
_publ_section_title
;
 Refinement of the crystal structure of scorodite
;
_database_code_amcsd 0009529
_chemical_formula_sum 'As Fe O6 H4'
_cell_length_a 10.325
_cell_length_b 8.953
_cell_length_c 10.038
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 927.910
_exptl_crystal_density_diffrn      3.304
_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
As   0.34799   0.03556  -0.13618
Fe   0.37359   0.14651   0.18278
O1   0.19917   0.00327  -0.19453
O2   0.35791   0.00678   0.02939
O3   0.39294   0.21230  -0.16644
O4   0.44796  -0.08264  -0.21656
Wat1   0.19851   0.23012   0.11835
Wat2   0.44653   0.32843   0.06932
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 0.00544 0.00532 0.00532 -0.00025 -0.00013 -0.00038
Fe 0.00456 0.00608 0.00519 0.00013 -0.00025 0.00000
O1 0.00773 0.01064 0.01064 0.00038 -0.00253 -0.00849
O2 0.01355 0.00735 0.00570 -0.00063 -0.00038 0.00025
O3 0.01406 0.00671 0.01330 -0.00443 0.00215 0.00329
O4 0.01115 0.01001 0.00899 0.00266 -0.00038 -0.00355
Wat1 0.00937 0.01228 0.01798 0.00392 -0.00317 0.00177
Wat2 0.01583 0.01494 0.00950 -0.00469 -0.00177 0.00152