data_global
_chemical_name_mineral 'Erythrosiderite'
loop_
_publ_author_name
'Schultz A J'
'Carlin R L'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 51 
_journal_year 1995
_journal_page_first 43
_journal_page_last 47
_publ_section_title
;
 Single-crystal pulsed neutron diffraction structure of the antiferromagnet
 K2[FeCl5(H2O)] with and without applied pressure
 Sample: P = .1 MPa
 Sample: T = 15 K
;
_database_code_amcsd 0010299
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K2 Fe Cl5 O H2'
_cell_length_a 13.452
_cell_length_b 9.631
_cell_length_c 7.003
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 907.282
_exptl_crystal_density_diffrn      2.411
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K   0.35380   0.00230   0.85400
Fe   0.11410   0.25000   0.80610
Cl1   0.21860   0.25000   0.07850
Cl2   0.25250   0.25000   0.60430
Cl3   0.00620   0.25000   0.53260
Cl4   0.10447   0.00376   0.81410
O  -0.00880   0.25000   0.98390
H  -0.03500   0.33140   0.04410
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 0.00890 0.00790 0.00970 0.00040 -0.00140 0.00030
Fe 0.00620 0.00430 0.00610 0.00000 0.00100 0.00000
Cl1 0.00700 0.00870 0.00670 0.00000 -0.00140 0.00000
Cl2 0.00530 0.00690 0.00680 0.00000 0.00100 0.00000
Cl3 0.00680 0.00770 0.00820 0.00000 -0.00140 0.00000
Cl4 0.00770 0.00530 0.00950 0.00010 0.00200 0.00040
O 0.01020 0.00710 0.01320 0.00000 0.00670 0.00000
H 0.03500 0.01700 0.03300 0.00300 0.00700 -0.00760