data_global
_chemical_name_mineral '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
;
_database_code_amcsd 0001008
_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
_exptl_crystal_density_diffrn      2.828
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_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_U_iso_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
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
K 0.01355 0.02444 0.02318 0.00000 0.00228 0.00000
Fe 0.01571 0.01254 0.01507 0.00000 0.00367 0.00000
S1 0.01583 0.01279 0.01976 0.00000 0.00013 0.00000
O1 0.03394 0.02343 0.02267 0.00000 0.00582 0.00000
O2 0.01444 0.03103 0.04015 0.00000 -0.00317 0.00000
O3 0.02331 0.01545 0.02647 0.00798 0.00823 0.00481
S2 0.01254 0.01026 0.01495 0.00000 0.00393 0.00000
O4 0.02254 0.01153 0.01608 0.00000 0.00646 0.00000
O5 0.01153 0.03217 0.02748 0.00000 -0.00089 0.00000
O6 0.02178 0.01558 0.02419 -0.00494 0.01076 -0.00583
O7 0.03546 0.02254 0.02128 0.00000 0.00240 0.00000