data_global
_chemical_name_mineral 'Krausite'
loop_
_publ_author_name
'Graeber E J'
'Morosin B'
'Rosenzweig A'
_journal_name_full 'American Mineralogist'
_journal_volume 50
_journal_year 1965
_journal_page_first 1929
_journal_page_last 1936
_publ_section_title
;
 The crystal structure of krausite, KFe(SO4)2.H2O
;
_database_code_amcsd 141
_chemical_formula_sum 'Fe K S2 O9 H2'
_cell_length_a 7.908
_cell_length_b 5.152
_cell_length_c 8.988
_cell_angle_alpha 90.0
_cell_angle_beta 102.75
_cell_angle_gamma 90.0
_cell_volume 357.16
_exptl_crystal_density_diffrn  2.837
_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
Fe   0.0892  0.25  0.2277
K   0.5742  0.25  0.2153
S1   0.6655  0.25  0.6533
S2   0.1555  0.25  0.8812
O1   0.7401  0.25  0.5191
O2   0.4779  0.25  0.6242
O3   0.7279  0.0171  0.7494
O4   0.0602  0.25  0.0057
O5   0.3416  0.25  0.9363
O6   0.1015  0.0154  0.7848
Wat7   0.1069  0.25  0.4563
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   0.01521  0.01996  0.01003  0.0  -0.00227  0.0
K   0.01782  0.03964  0.02302  0.0  -0.00177  0.0
S1   0.01612  0.02023  0.01482  0.0  -0.0037  0.0
S2   0.01162  0.01773  0.01094  0.0  -0.00153  0.0
O1   0.03546  0.03527  0.01827  0.0  0.00284  0.0
O2   0.01815  0.03097  0.04483  0.0  -0.0153  0.0
O3   0.02961  0.02541  0.0232  0.01479  0.01142  0.01147
O4   0.02538  0.02629  0.0075  0.0  -0.00525  0.0
O5   0.0164  0.04378  0.02102  0.0  -0.0094  0.0
O6   0.0267  0.0248  0.02128  -0.01235  0.0144  -0.01164
Wat7   0.0341  0.03792  0.01249  0.0  0.00056  0.0