data_9000225
_chemical_name 'Butlerite'
loop_
_publ_author_name
'Fanfani L'
'Nunzi A'
'Zanazzi P F'
_journal_name_full "American Mineralogist"
_journal_volume 56
_journal_year 1971
_journal_page_first 751
_journal_page_last 757
_publ_section_title
;
 The crystal structure of butlerite
;
_chemical_formula_sum 'Fe S O7 H3'
_cell_length_a 6.50
_cell_length_b 7.37
_cell_length_c 5.84
_cell_angle_alpha 90
_cell_angle_beta 108.38
_cell_angle_gamma 90
_cell_volume 265.493
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_symmetry_equiv_pos_as_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_Uiso_or_equiv
Fe   0.00000   0.00000   0.00000   0.01203
S   0.38090   0.25000   0.35300   0.01418
O1   0.24760   0.08850   0.26970   0.02064
O2   0.45590   0.25000   0.60980   0.02166
O3   0.55870   0.25000   0.26300   0.04471
O-H4   0.10230   0.75000   0.08860   0.01912
O-H5   0.18440   0.01330   0.76470   0.03736