data_global
_chemical_name_mineral 'Parabutlerite'
loop_
_publ_author_name
'Borene J'
_journal_name_full 'Bulletin de la Societe Francaise de Mineralogie et de Cristallographie'
_journal_volume 93 
_journal_year 1970
_journal_page_first 185
_journal_page_last 189
_publ_section_title
;
 Structure cristalline de la parabutlerite
;
_database_code_amcsd 0012131
_chemical_compound_source 'Alcaparrosa mine, Antofagasta, Chile'
_chemical_formula_sum 'Fe S O7 H5'
_cell_length_a 7.38
_cell_length_b 20.13
_cell_length_c 7.22
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1072.599
_exptl_crystal_density_diffrn      2.538
_symmetry_space_group_name_H-M 'P m n b'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  'x,1/2+y,1/2-z'
  '-x,1/2-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe  -0.00010   0.12470   0.78850
S1   0.25000   0.12260   0.42360
S2   0.75000   0.12690   0.15870
O1   0.08770   0.13830   0.53440
O2  -0.08840   0.11420   0.04790
O3   0.25000   0.16440   0.26170
O4   0.25000   0.05170   0.38330
O5   0.75000   0.08240   0.31600
O6   0.75000   0.19700   0.20990
O-H1   0.25000   0.12540   0.88140
O-H2   0.75000   0.12310   0.69570
Wat1   0.01050   0.02260   0.76710
Wat2  -0.01340   0.22650   0.82090
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 0.00690 0.02258 0.01320 0.00075 0.00108 0.00074
S1 0.01766 0.01848 0.01030 0.00000 0.00000 0.00442
S2 0.01131 0.01232 0.01215 0.00000 0.00000 0.00147
O1 0.01076 0.05337 0.02166 0.00075 0.00081 0.00810
O2 0.01242 0.10470 0.01637 0.01129 0.00486 0.01325
O3 0.02152 0.08622 0.01875 0.00000 0.00000 0.02651
O4 0.13492 0.03900 0.06998 0.00000 0.00000 0.03019
O5 0.02014 0.06159 0.03908 0.00000 0.00000 0.03092
O6 0.11892 0.02463 0.12465 0.00000 0.00000 0.04344
O-H1 0.00966 0.09443 0.01769 0.00000 0.00000 0.00442
O-H2 0.00938 0.03900 0.01373 0.00000 0.00000 0.00221
Wat1 0.07753 0.01848 0.07606 0.04666 0.01674 0.01178
Wat2 0.05049 0.02463 0.08926 0.00978 0.00324 0.02135