data_9000986
_chemical_name 'Krausite'
loop_
_publ_author_name
'Effenberger H'
'Pertlik F'
'Zemann J'
_journal_name_full "American Mineralogist"
_journal_volume 71
_journal_year 1986
_journal_page_first 202
_journal_page_last 205
_publ_section_title
;
 Refinement of the crystal structure of krausite: a mineral with an
 interpolyhedral oxygen-oxygen contact shorter than the hydrogen bond
;
_chemical_formula_sum 'K Fe S2 O9 H2'
_cell_length_a 7.920
_cell_length_b 5.146
_cell_length_c 9.014
_cell_angle_alpha 90
_cell_angle_beta 102.76
_cell_angle_gamma 90
_cell_volume 358.305
_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
K   0.57460   0.25000   0.21500 ?
Fe   0.08960   0.25000   0.22780 ?
S1   0.66530   0.25000   0.65310 ?
O1   0.73990   0.25000   0.51910 ?
O2   0.47940   0.25000   0.62100 ?
O3   0.72870   0.01790   0.74990 ?
S2   0.15540   0.25000   0.88170 ?
O4   0.06190   0.25000   0.00620 ?
O5   0.34140   0.25000   0.93540 ?
O6   0.10140   0.01670   0.78610 ?
O7   0.10350   0.25000   0.45540 ?
H   0.14500   0.36800   0.48800   0.00887