###############################################################################
# Redhammer, G.J.;Roth, G. (2004)
# Acta Crystallographica C (39,1983-) 60, i33-I36
# The ferriannite K Fe3(2+) (Al(0.26) Fe(0.76)(3+) Si3) O10 (O H)2 at 1\
#00 and 270 K
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_59843-ICSD
_database_code_ICSD                59843
_audit_creation_date               2005-10-01
_chemical_name_systematic
'Potassium triiron(II) aluminasilaferrate(III) decaoxide dihydroxide'
_chemical_formula_structural       
'K Fe3 (Al0.24 Fe0.76 Si3) O10 (O H)2'
_chemical_formula_sum              
'H2 Al0.24 Fe3.76 K1 O12 Si3'
_publ_section_title                
'H2 Al0.24 Fe3.76 K1 O12 Si3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica C (39,1983-)' 2004 60 i33 I36 ACSCEE
loop_
_publ_author_name
Redhammer, G.J.;Roth, G.
_cell_length_a                     5.4208(14)
_cell_length_b                     9.3881(17)
_cell_length_c                     10.330(3)
_cell_angle_alpha                  90
_cell_angle_beta                   100.06(2)
_cell_angle_gamma                  90
_cell_volume                       517.62
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_refine_ls_R_factor_all            0.020000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 '1/2+x,1/2+y,z'
 3 'x,-y,z'
 4 '1/2+x,1/2-y,z'
 5 '-x,-y,-z'
 6 '1/2-x,1/2-y,-z'
 7 '-x,y,-z'
 8 '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+     2.
Si4+     4.
Fe3+     3.
Al3+     3.
K1+     1.
O2-     -2.
H1+     1.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Fe1 Fe2+ 2 d 0.5 0.0 0.5 0.01006(10) 1
Fe2 Fe2+ 4 h 1.0 0.16817(2) 0.5 0.01007(9) 1
Si1 Si4+ 8 j 0.57484(6) 0.16659(3) 0.22450(3) 0.01201(12) 0.75
Fe3 Fe3+ 8 j 0.57484(6) 0.16659(3) 0.22450(3) 0.01201(12) 0.189(2)
Al1 Al3+ 8 j 0.57484(6) 0.16659(3) 0.22450(3) 0.01201(12) 0.061(3)
K1 K1+ 2 a 0.0 0.0 0.0 0.0370(2) 1
O1 O2- 8 j 0.8231(2) 0.23295(15) 0.16838(11) 0.0321(3) 1
O2 O2- 4 i 0.5218(4) 0.0 0.16822(16) 0.0322(4) 1
O3 O2- 8 j 0.62963(18) 0.16651(9) 0.38925(10) 0.01202(19) 1
O4 O2- 4 i 0.1309(2) 0.0 0.39564(13) 0.0121(2) 1
H1 H1+ 4 i 0.106(6) 0.0 0.310(4) 0.035(8) 1
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Fe1 Fe2+ 0.00842(17) 0.00838(17) 0.01370(17) 0.0 0.00281(12) 0.0
Fe2 Fe2+ 0.00802(14) 0.00859(14) 0.01370(14) 0.0 0.00221(9) 0.0
Si1 Si4+ 0.01165(17) 0.01229(17) 0.01221(17) -0.00003(11) 0.00236(11) -0.00012(11)
Fe3 Fe3+ 0.01165(17) 0.01229(17) 0.01221(17) -0.00003(11) 0.00236(11) -0.00012(11)
Al1 Al3+ 0.01165(17) 0.01229(17) 0.01221(17) -0.00003(11) 0.00236(11) -0.00012(11)
K1 K1+ 0.0432(5) 0.0448(5) 0.0225(3) 0.0 0.0040(3) 0.0
O1 O2- 0.0334(7) 0.0431(8) 0.0198(5) -0.0082(5) 0.0053(4) -0.0017(5)
O2 O2- 0.0466(11) 0.0298(9) 0.0186(7) 0.0 0.0012(7) 0.0
O3 O2- 0.0104(4) 0.0114(4) 0.0147(4) 0.0001(3) 0.0035(3) 0.0002(3)
O4 O2- 0.0115(6) 0.0129(6) 0.0119(6) 0.0 0.0022(4) 0.0
H1 H1+      
#End of data_59843-ICSD
