#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013918.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2013918
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  i33
_journal_page_last  i36
_publ_section_title
;
The ferri-annite KFe^2+^~3~(Al~0.26~Fe^3+^~0.76~Si~3~)O~10~(OH)~2~
at 100 and 270 K
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
  'Redhammer, G\"unther J.'
  'Roth, G.'
  'potassium triiron(II) aluminasilaferrate(III) decaoxide dihydroxide'
_chemical_name_common  'trioctahedral mica'
_chemical_formula_moiety  'K , Fe3 Al0.24 Fe0.74 Si3 , O10 , 2 OH'
_chemical_formula_sum            'Al0.24 Fe3.76 H2 K O12 Si3'
_[local]_cod_chemical_formula_sum_orig 'Al0.24 Fe3.76 H2 K1 O12 Si3'
_chemical_formula_iupac  'K Fe3 (Al0.26 Fe0.76 Si3) O10 (O H)2'
_chemical_formula_weight  533.82
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x, -y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z'
_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  517.6(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  270.0(10)
_exptl_crystal_density_diffrn  3.425
_diffrn_ambient_temperature  270.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Fe1 0.5 0.0 0.5 0.01006(10) Uani d S 1 . . Fe
  Fe2 1.0 0.16817(2) 0.5 0.01007(9) Uani d S 1 . . Fe
  Si 0.57484(6) 0.16659(3) 0.22450(3) 0.01201(12) Uani d P 0.75 . . Si
  Fe3 0.57484(6) 0.16659(3) 0.22450(3) 0.01201(12) Uani d P 0.189(2) . . Fe
  Al 0.57484(6) 0.16659(3) 0.22450(3) 0.01201(12) Uani d P 0.061(3) . . Al
  K 0.0 0.0 0.0 0.0370(2) Uani d S 1 . . K
  O1 0.8231(2) 0.23295(15) 0.16838(11) 0.0321(3) Uani d . 1 . . O
  O2 0.5218(4) 0.0 0.16822(16) 0.0322(4) Uani d S 1 . . O
  O3 0.62963(18) 0.16651(9) 0.38925(10) 0.01202(19) Uani d . 1 . . O
  O4 0.1309(2) 0.0 0.39564(13) 0.0121(2) Uani d S 1 . . O
  H 0.106(6) 0.0 0.310(4) 0.035(8) Uiso d S 1 . . H
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
  Fe1 0.00842(17) 0.00838(17) 0.01370(17) 0.0 0.00281(12) 0.0
  Fe2 0.00802(14) 0.00859(14) 0.01370(14) 0.0 0.00221(9) 0.0
  Si 0.01165(17) 0.01229(17) 0.01221(17) -0.00003(11) 0.00236(11) -0.00012(11)
  Fe3 0.01165(17) 0.01229(17) 0.01221(17) -0.00003(11) 0.00236(11)
  -0.00012(11)
  Al 0.01165(17) 0.01229(17) 0.01221(17) -0.00003(11) 0.00236(11) -0.00012(11)
  K 0.0432(5) 0.0448(5) 0.0225(3) 0.0 0.0040(3) 0.0
  O1 0.0334(7) 0.0431(8) 0.0198(5) -0.0082(5) 0.0053(4) -0.0017(5)
  O2 0.0466(11) 0.0298(9) 0.0186(7) 0.0 0.0012(7) 0.0
  O3 0.0104(4) 0.0114(4) 0.0147(4) 0.0001(3) 0.0035(3) 0.0002(3)
  O4 0.0115(6) 0.0129(6) 0.0119(6) 0.0 0.0022(4) 0.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Fe1 O4 . 2.1004(14) yes
  Fe1 O3 5_656 2.1277(9) yes
  Fe2 O4 5_656 2.1037(9) yes
  Fe2 O3 8 2.1195(10) yes
  Fe2 O3 . 2.1301(11) yes
  Si O2 . 1.6758(7) yes
  Si O3 . 1.6758(11) yes
  Si O1 . 1.6759(13) yes
  Si O1 8_455 1.6765(13) yes
  K O2 . 3.050(2) yes
  K O1 1_455 3.0513(14) yes
  K O2 1_455 3.364(2) yes
  K O1 8_455 3.3637(15) yes
  O4 H . 0.87(4) yes
_cod_database_code 2013918